N-(1-{7-[(2-chlorophenyl)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: 361324
• 分子式: C21H30ClN5O2
• 平均质量: 419.9482
• 单一同位素质量: 419.20880291
• SMILES: c1(n2c(nn1)CCN(Cc1c(Cl)cccc1)CC2)C(NC(=O)COC)CC(C)C
• Canonical SMILES: COCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C21H30ClN5O2/c1-15(2)12-18(23-20(28)14-29-3)21-25-24-19-8-9-26(10-11-27(19)21)13-16-6-4-5-7-17(16)22/h4-7,15,18H,8-14H2,1-3H3,(H,23,28)
• InChIKey: OPVHDHOLWNXRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-chlorophenyl)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-chlorophenyl)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-chlorobenzyl)-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: 12.16274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15471828
• LogD (pH = 7.4): 1.5913376
• Log P: 2.1931033
• 摩尔折射率: 116.0083 cm^3
• 极化性: 44.22059 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6