N,N-dimethyl-3-[2-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 520513
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NCCN1CCCC1
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCCN1CCCC1
• InChI: InChI=1S/C18H28N4O2/c1-21(2)17(23)10-9-15-7-3-4-8-16(15)20-18(24)19-11-14-22-12-5-6-13-22/h3-4,7-8H,5-6,9-14H2,1-2H3,(H2,19,20,24)
• InChIKey: QXQLVIVQGXFXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N,N-dimethyl-3-[2-({[2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• 别名: N,N-dimethyl-3-[2-({[(2-pyrrolidin-1-ylethyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.283761
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6385089
• LogD (pH = 7.4): 0.1102918
• Log P: 1.2482551
• 摩尔折射率: 97.5787 cm^3
• 极化性: 36.763012 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.22
• LOG S: -2.67
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7