3-methoxy-N-[1-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide

• ChemBase ID: 420807
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: n12c(nnc1CCN(Cc1cc(c3c(C)cccc3)ccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccccc1C)C
• InChI: InChI=1S/C26H33N5O2/c1-19-7-4-5-10-23(19)22-9-6-8-21(17-22)18-30-13-11-24-28-29-26(31(24)15-14-30)20(2)27-25(32)12-16-33-3/h4-10,17,20H,11-16,18H2,1-3H3,(H,27,32)
• InChIKey: OWHDTLWBFYGUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[1-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-methoxy-N-[1-(7-{[3-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• Synonyms: 3-methoxy-N-(1-{7-[(2'-methyl-3-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.093937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32458395
• LogD (pH = 7.4): 2.0809987
• Log P: 2.732608
• Molar Refractivity: 132.4067 cm^3
• Polarizability: 51.36831 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -4.74
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7