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

• ChemBase编号: 538874
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCN(Cc1cc(OCCO)ccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O3/c1-20(27-25(33)11-10-21-6-3-2-4-7-21)26-29-28-24-12-13-30(14-15-31(24)26)19-22-8-5-9-23(18-22)34-17-16-32/h2-9,18,20,32H,10-17,19H2,1H3,(H,27,33)
• InChIKey: MURHPCRLKJEZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• 别名: N-(1-{7-[3-(2-hydroxyethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.110543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4471954
• LogD (pH = 7.4): 1.3059328
• Log P: 1.9402052
• 摩尔折射率: 133.1549 cm^3
• 极化性: 50.688812 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.85
• LOG S: -4.49
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 10