2-(hydroxymethyl)-N-[3-(3-methylphenyl)phenyl]azepane-1-carboxamide

• ChemBase编号: 685498
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: OCC1CCCCCN1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-7-5-8-17(13-16)18-9-6-10-19(14-18)22-21(25)23-12-4-2-3-11-20(23)15-24/h5-10,13-14,20,24H,2-4,11-12,15H2,1H3,(H,22,25)
• InChIKey: RMQMPBDYJJQSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[3-(3-methylphenyl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[3-(3-methylphenyl)phenyl]azepane-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-(3'-methylbiphenyl-3-yl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.238106
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.150009
• LogD (pH = 7.4): 4.1500087
• Log P: 4.150009
• 摩尔折射率: 102.274 cm^3
• 极化性: 40.02399 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3