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

• ChemBase编号: 323178
• 分子式: C15H20ClNO3
• 平均质量: 297.7772
• 单一同位素质量: 297.11317119
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C15H20ClNO3/c1-11-9-12(16)3-4-13(11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3
• InChIKey: XORNUYANOHAORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylbenzoyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(4-chloro-2-methylbenzoyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(4-chloro-2-methylbenzoyl)-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): 1.457793
• LogD (pH = 7.4): 1.4577931
• Log P: 1.4577932
• 摩尔折射率: 79.3266 cm^3
• 极化性: 30.236889 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: 0.7
• LOG S: -1.97
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2