2-(hydroxymethyl)-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}azepane-1-carboxamide

• ChemBase编号: 593486
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1c(c(C(=O)NCCOC)ccc1)C
• Canonical SMILES: COCCNC(=O)c1cccc(c1C)NC(=O)N1CCCCCC1CO
• InChI: InChI=1S/C19H29N3O4/c1-14-16(18(24)20-10-12-26-2)8-6-9-17(14)21-19(25)22-11-5-3-4-7-15(22)13-23/h6,8-9,15,23H,3-5,7,10-13H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: RWSUWLXTXAEYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}azepane-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-{3-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}azepane-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-(3-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.228837
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5301247
• LogD (pH = 7.4): 1.5301243
• Log P: 1.5301249
• 摩尔折射率: 102.1564 cm^3
• 极化性: 38.1311 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.62
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6