N-[(2-chlorophenyl)methyl]-N-cyclopropyl-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 365485
• 分子式: C20H19ClFNO
• 平均质量: 343.8223632
• 单一同位素质量: 343.11392013
• SMILES: C1(C(=O)N(Cc2c(Cl)cccc2)C2CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(C1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H19ClFNO/c21-18-4-2-1-3-14(18)13-23(17-9-10-17)19(24)20(11-12-20)15-5-7-16(22)8-6-15/h1-8,17H,9-13H2
• InChIKey: RKNSTHPCKSNWOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-(2-chlorobenzyl)-N-cyclopropyl-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.8234625
• LogD (pH = 7.4): 4.8234625
• Log P: 4.8234625
• 摩尔折射率: 93.0995 cm^3
• 极化性: 35.92415 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.16
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5