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

• ChemBase编号: 405775
• 分子式: C24H37N5O4
• 平均质量: 459.58168
• 单一同位素质量: 459.28455469
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OCC)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)OCC)OC)CC(C)C
• InChI: InChI=1S/C24H37N5O4/c1-6-33-21-14-18(7-8-20(21)32-5)15-28-10-9-22-26-27-24(29(22)12-11-28)19(13-17(2)3)25-23(30)16-31-4/h7-8,14,17,19H,6,9-13,15-16H2,1-5H3,(H,25,30)
• InChIKey: ZVQUUQSSJSNPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452504
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6887919
• LogD (pH = 7.4): 1.0515696
• Log P: 1.630524
• 摩尔折射率: 128.8785 cm^3
• 极化性: 49.229805 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.12
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6