N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(pyridin-3-yl)ethyl]butanediamide

• ChemBase编号: 533402
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: N(C(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)(C(c1cnccc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C18H19ClFN3O2/c1-12(13-4-3-9-21-11-13)23(2)18(25)8-7-17(24)22-14-5-6-16(20)15(19)10-14/h3-6,9-12H,7-8H2,1-2H3,(H,22,24)
• InChIKey: HHBLPJMDPBMZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(pyridin-3-yl)ethyl]butanediamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-N'-methyl-N'-[1-(pyridin-3-yl)ethyl]succinamide
• 别名: N'-(3-chloro-4-fluorophenyl)-N-methyl-N-(1-pyridin-3-ylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.112114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2774794
• LogD (pH = 7.4): 2.3453934
• Log P: 2.3463507
• 摩尔折射率: 95.3256 cm^3
• 极化性: 35.92998 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.62
• LOG S: -2.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6