2-chloro-4-({[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 795350
• 分子式: C18H25ClN4O3
• 平均质量: 380.8691
• 单一同位素质量: 380.16151836
• SMILES: c1(c(cc(NC(=O)NCCC(=O)N2CCCC2)cc1)Cl)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C18H25ClN4O3/c1-2-8-20-17(25)14-6-5-13(12-15(14)19)22-18(26)21-9-7-16(24)23-10-3-4-11-23/h5-6,12H,2-4,7-11H2,1H3,(H,20,25)(H2,21,22,26)
• InChIKey: AWIUHKJUNPEXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC传统名: 2-chloro-4-({[3-oxo-3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• 别名: 2-chloro-4-({[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]carbonyl}amino)-N-propylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.700027
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.419981
• LogD (pH = 7.4): 1.4199791
• Log P: 1.4199811
• 摩尔折射率: 102.4875 cm^3
• 极化性: 38.188354 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.8
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7