2-methoxy-N-(1-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

• ChemBase ID: 421572
• Molecular Formular: C24H35N5O3
• Molecular Mass: 441.5664
• Monoisotopic Mass: 441.27399001
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1ccc(cc1)OC)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)C/C=C/c1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C24H35N5O3/c1-18(2)16-21(25-23(30)17-31-3)24-27-26-22-11-13-28(14-15-29(22)24)12-5-6-19-7-9-20(32-4)10-8-19/h5-10,18,21H,11-17H2,1-4H3,(H,25,30)/b6-5+
• InChIKey: TWKDMDRFLQEBCD-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-(1-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• IUPAC Traditional name: 2-methoxy-N-(1-{7-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• Synonyms: 2-methoxy-N-(1-{7-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.653931
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15339762
• LogD (pH = 7.4): 1.7439553
• Log P: 2.0413032
• Molar Refractivity: 127.9853 cm^3
• Polarizability: 48.369835 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.45
• LOG S: -3.63
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7