1-(2-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 473640
• 分子式: C14H17ClFNO3
• 平均质量: 301.7410832
• 单一同位素质量: 301.08809931
• SMILES: c1(C(=O)N2CCC(O)(CO)CCC2)c(cc(cc1)F)Cl
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C14H17ClFNO3/c15-12-8-10(16)2-3-11(12)13(19)17-6-1-4-14(20,9-18)5-7-17/h2-3,8,18,20H,1,4-7,9H2
• InChIKey: JHHHDJDXLRQWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(2-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(2-chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0870737
• LogD (pH = 7.4): 1.0870737
• Log P: 1.0870738
• 摩尔折射率: 74.5018 cm^3
• 极化性: 28.251957 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.71
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2