N-(2-fluoro-5-methylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)butanediamide

• ChemBase编号: 642525
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: c1(NC(=O)CCC(=O)N(Cc2cnccc2)CC=C)c(ccc(c1)C)F
• Canonical SMILES: C=CCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)Cc1cccnc1
• InChI: InChI=1S/C20H22FN3O2/c1-3-11-24(14-16-5-4-10-22-13-16)20(26)9-8-19(25)23-18-12-15(2)6-7-17(18)21/h3-7,10,12-13H,1,8-9,11,14H2,2H3,(H,23,25)
• InChIKey: USGVDFFTOZTZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)butanediamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-3-ylmethyl)succinamide
• 别名: N-allyl-N'-(2-fluoro-5-methylphenyl)-N-(pyridin-3-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4981394
• LogD (pH = 7.4): 2.5693815
• Log P: 2.5704024
• 摩尔折射率: 100.3059 cm^3
• 极化性: 37.344833 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8