N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyridin-4-yl)propanamide

• ChemBase编号: 361077
• 分子式: C18H18ClFN2O
• 平均质量: 332.7997232
• 单一同位素质量: 332.10916911
• SMILES: c1(CN(C2CC2)C(=O)CCc2ccncc2)c(F)cccc1Cl
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)CCc1ccncc1
• InChI: InChI=1S/C18H18ClFN2O/c19-16-2-1-3-17(20)15(16)12-22(14-5-6-14)18(23)7-4-13-8-10-21-11-9-13/h1-3,8-11,14H,4-7,12H2
• InChIKey: IMRNQMMEEJYRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyridin-4-yl)propanamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2985184
• LogD (pH = 7.4): 3.4133432
• Log P: 3.4150841
• 摩尔折射率: 88.2703 cm^3
• 极化性: 33.9369 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.32
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6