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

• ChemBase编号: 433999
• 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(c(c(cc1)OC)C)OC)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1OC)C)OC)C(C)C
• InChI: InChI=1S/C23H35N5O4/c1-15(2)21(24-20(29)14-30-4)23-26-25-19-9-10-27(11-12-28(19)23)13-17-7-8-18(31-5)16(3)22(17)32-6/h7-8,15,21H,9-14H2,1-6H3,(H,24,29)
• InChIKey: KIHZBHFSLZNSTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.242517
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61670196
• LogD (pH = 7.4): 1.0392233
• Log P: 1.4205226
• 摩尔折射率: 124.4931 cm^3
• 极化性: 47.318146 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: 1.04
• LOG S: -2.6
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5