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

• ChemBase ID: 400245
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1occc1)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)C/C=C/c1ccco1)CC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-16(2)14-18(22-20(27)15-28-3)21-24-23-19-8-10-25(11-12-26(19)21)9-4-6-17-7-5-13-29-17/h4-7,13,16,18H,8-12,14-15H2,1-3H3,(H,22,27)/b6-4+
• InChIKey: CQSQTNDCTBYCLW-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.553653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.17465995
• LogD (pH = 7.4): 1.1347347
• Log P: 1.259221
• Molar Refractivity: 113.913 cm^3
• Polarizability: 42.73738 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.71
• LOG S: -3.15
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7