N'-(2-fluoro-5-methylphenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]butanediamide

• ChemBase编号: 393024
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(NC(=O)CCC(=O)NCC(O)(CC=C)CC=C)c(ccc(c1)C)F
• Canonical SMILES: C=CCC(CC=C)(CNC(=O)CCC(=O)Nc1cc(C)ccc1F)O
• InChI: InChI=1S/C19H25FN2O3/c1-4-10-19(25,11-5-2)13-21-17(23)8-9-18(24)22-16-12-14(3)6-7-15(16)20/h4-7,12,25H,1-2,8-11,13H2,3H3,(H,21,23)(H,22,24)
• InChIKey: NSFLJMAQWZASOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]succinamide
• 别名: N-(2-allyl-2-hydroxypent-4-en-1-yl)-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.956246
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4419312
• LogD (pH = 7.4): 2.44192
• Log P: 2.4419315
• 摩尔折射率: 97.4783 cm^3
• 极化性: 36.4095 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.72
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 10