N'-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]butanediamide

• ChemBase编号: 628313
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: c1(cc(NC(=O)CCC(=O)NCC(O)(CC=C)CC=C)ccc1F)Cl
• Canonical SMILES: C=CCC(CNC(=O)CCC(=O)Nc1ccc(c(c1)Cl)F)(CC=C)O
• InChI: InChI=1S/C18H22ClFN2O3/c1-3-9-18(25,10-4-2)12-21-16(23)7-8-17(24)22-13-5-6-15(20)14(19)11-13/h3-6,11,25H,1-2,7-10,12H2,(H,21,23)(H,22,24)
• InChIKey: UPIMYMGKMCPWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]butanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-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'-(3-chloro-4-fluorophenyl)succinamide

理论计算性质

JChem

• Acid pKa: 13.734051
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5325549
• LogD (pH = 7.4): 2.5325546
• Log P: 2.5325549
• 摩尔折射率: 97.2419 cm^3
• 极化性: 36.58887 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: 3.22
• LOG S: -4.64
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 10