4-(2-methoxyacetyl)-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 615722
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C20H30N4O3/c1-16-17(7-5-8-18(16)22-9-3-4-10-22)21-20(26)24-12-6-11-23(13-14-24)19(25)15-27-2/h5,7-8H,3-4,6,9-15H2,1-2H3,(H,21,26)
• InChIKey: ABEKVURNFYCACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyacetyl)-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(2-methoxyacetyl)-N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-(methoxyacetyl)-N-(2-methyl-3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2570717
• LogD (pH = 7.4): 1.3111424
• Log P: 1.3118776
• 摩尔折射率: 108.042 cm^3
• 极化性: 39.96613 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.15
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4