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

• ChemBase编号: 317189
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1OC)C
• InChI: InChI=1S/C20H29N5O3/c1-15(21-19(26)9-13-27-2)20-23-22-18-8-10-24(11-12-25(18)20)14-16-6-4-5-7-17(16)28-3/h4-7,15H,8-14H2,1-3H3,(H,21,26)
• InChIKey: FIHWRPCOXQVOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.792045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7849177
• LogD (pH = 7.4): -0.074328765
• Log P: 0.41428998
• 摩尔折射率: 108.6925 cm^3
• 极化性: 41.185047 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.33
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6