2-methoxy-N,N-dimethyl-5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 316235
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCCN1C(=O)CCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H26N4O4/c1-21(2)17(24)14-12-13(7-8-15(14)26-3)20-18(25)19-9-5-11-22-10-4-6-16(22)23/h7-8,12H,4-6,9-11H2,1-3H3,(H2,19,20,25)
• InChIKey: DXZSMQNGHKOCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-[({[3-(2-oxopyrrolidin-1-yl)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.830832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22609067
• LogD (pH = 7.4): -0.22609071
• Log P: -0.22609057
• 摩尔折射率: 99.8804 cm^3
• 极化性: 36.967037 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.8
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7