N-[3-({[(3,4-difluorophenyl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 472237
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: C(=O)(Nc1cc(NC(=O)NCc2cc(c(cc2)F)F)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F2N3O2/c21-17-9-8-13(10-18(17)22)12-23-20(27)25-16-7-3-6-15(11-16)24-19(26)14-4-1-2-5-14/h3,6-11,14H,1-2,4-5,12H2,(H,24,26)(H2,23,25,27)
• InChIKey: RQOWKRXIPVYJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(3,4-difluorophenyl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[(3,4-difluorophenyl)methyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-[3-({[(3,4-difluorobenzyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.140637
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.0176077
• LogD (pH = 7.4): 4.0176067
• Log P: 4.0176077
• 摩尔折射率: 101.004 cm^3
• 极化性: 36.83255 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.81
• LOG S: -5.18
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5