2-chloro-N,N-dimethyl-5-({[2-oxo-2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 456835
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC(=O)N1CCCC1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N(C)C)Cl)NCC(=O)N1CCCC1
• InChI: InChI=1S/C16H21ClN4O3/c1-20(2)15(23)12-9-11(5-6-13(12)17)19-16(24)18-10-14(22)21-7-3-4-8-21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,18,19,24)
• InChIKey: MPZACCUAZGJAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,N-dimethyl-5-({[2-oxo-2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-N,N-dimethyl-5-({[2-oxo-2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-chloro-N,N-dimethyl-5-({[(2-oxo-2-pyrrolidin-1-ylethyl)amino]carbonyl}amino)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.196842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52731407
• LogD (pH = 7.4): 0.5273135
• Log P: 0.5273141
• 摩尔折射率: 93.4122 cm^3
• 极化性: 34.527157 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.23
• LOG S: -2.82
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4