N-(1-{7-[(2,4-dimethoxyphenyl)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: 338124
• 分子式: C22H33N5O4
• 平均质量: 431.52852
• 单一同位素质量: 431.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)OC)OC)CC2)C(NC(=O)COC)C(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1OC)OC)C(C)C
• InChI: InChI=1S/C22H33N5O4/c1-15(2)21(23-20(28)14-29-3)22-25-24-19-8-9-26(10-11-27(19)22)13-16-6-7-17(30-4)12-18(16)31-5/h6-7,12,15,21H,8-11,13-14H2,1-5H3,(H,23,28)
• InChIKey: WPYBJPOLGSNCDQ-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}-2-methylpropyl)-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}-2-methylpropyl)-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]-2-methylpropyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.219655
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9908208
• LogD (pH = 7.4): 0.6045654
• Log P: 0.9071012
• 摩尔折射率: 119.4519 cm^3
• 极化性: 45.555485 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: 0.54
• LOG S: -1.91
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5