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

• ChemBase编号: 457839
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: n12c(nnc1CCN(Cc1c(c(OC)ccc1)OC)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C21H31N5O4/c1-15(22-19(27)9-13-28-2)21-24-23-18-8-10-25(11-12-26(18)21)14-16-6-5-7-17(29-3)20(16)30-4/h5-7,15H,8-14H2,1-4H3,(H,22,27)
• InChIKey: ZPMMAGVXNQXIAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.714437
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.668642
• LogD (pH = 7.4): -0.060386334
• Log P: 0.25661874
• 摩尔折射率: 115.1557 cm^3
• 极化性: 43.721554 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.9
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6