N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide

• ChemBase编号: 542148
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(C1N(C)CCCCC1)N(Cc1cc(OCC)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)C1CCCCCN1C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H30N2O3/c1-3-24-17-9-7-8-16(14-17)15-21(12-13-22)19(23)18-10-5-4-6-11-20(18)2/h7-9,14,18,22H,3-6,10-13,15H2,1-2H3
• InChIKey: OKJJQDKIWBTISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55852795
• LogD (pH = 7.4): 1.2152807
• Log P: 2.0489612
• 摩尔折射率: 96.2933 cm^3
• 极化性: 37.565453 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7