4-({[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)-3-methylbenzamide

• ChemBase编号: 395619
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(C(N2CCCC2)CNC(=O)Nc2c(cc(C(=O)N)cc2)C)c(F)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C21H25FN4O2/c1-14-12-15(20(23)27)8-9-18(14)25-21(28)24-13-19(26-10-4-5-11-26)16-6-2-3-7-17(16)22/h2-3,6-9,12,19H,4-5,10-11,13H2,1H3,(H2,23,27)(H2,24,25,28)
• InChIKey: XKBLFZUPGGQNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• IUPAC传统名: 4-({[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]carbamoyl}amino)-3-methylbenzamide
• 别名: 4-[({[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino}carbonyl)amino]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.090209
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7279142
• LogD (pH = 7.4): 2.4029672
• Log P: 2.8165326
• 摩尔折射率: 108.6733 cm^3
• 极化性: 40.206722 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.94
• LOG S: -4.51
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6