N-(1-{7-[(2,4-dimethoxyphenyl)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: 397629
• 分子式: C23H35N5O4
• 平均质量: 445.5551
• 单一同位素质量: 445.26890463
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)OC)OC)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1OC)OC)CC(C)C
• InChI: InChI=1S/C23H35N5O4/c1-16(2)12-19(24-22(29)15-30-3)23-26-25-21-8-9-27(10-11-28(21)23)14-17-6-7-18(31-4)13-20(17)32-5/h6-7,13,16,19H,8-12,14-15H2,1-5H3,(H,24,29)
• InChIKey: CUFDOLJBFYIIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethoxyphenyl)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-[(2,4-dimethoxyphenyl)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-(2,4-dimethoxybenzyl)-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: 12.313426
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.62440234
• LogD (pH = 7.4): 0.9710799
• Log P: 1.2737161
• 摩尔折射率: 124.1299 cm^3
• 极化性: 47.391743 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.48
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6