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

• ChemBase编号: 461134
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N2CCCC2)cc1)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N1CCCC1)C)COc1ccccc1
• InChI: InChI=1S/C27H34N6O2/c1-21(28-26(34)20-35-24-7-3-2-4-8-24)27-30-29-25-13-16-31(17-18-33(25)27)19-22-9-11-23(12-10-22)32-14-5-6-15-32/h2-4,7-12,21H,5-6,13-20H2,1H3,(H,28,34)
• InChIKey: ODIZPXAPFWCNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.498906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.028554989
• LogD (pH = 7.4): 1.831106
• Log P: 2.539815
• 摩尔折射率: 139.0082 cm^3
• 极化性: 52.321922 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.98
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8