4-hydroxy-4-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]azepane-1-carboxamide

• ChemBase编号: 651642
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O4/c1-16-6-4-7-17(14-16)27-19-9-3-2-8-18(19)22-20(25)23-12-5-10-21(26,15-24)11-13-23/h2-4,6-9,14,24,26H,5,10-13,15H2,1H3,(H,22,25)
• InChIKey: CPZCHWYALJALMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]azepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]azepane-1-carboxamide
• 别名: 4-hydroxy-4-(hydroxymethyl)-N-[2-(3-methylphenoxy)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.76055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.40756
• LogD (pH = 7.4): 2.4075422
• Log P: 2.4075603
• 摩尔折射率: 105.2239 cm^3
• 极化性: 39.999302 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4