N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylazepane-2-carboxamide

• ChemBase编号: 736352
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(C1N(C)CCCCC1)N(Cc1ccc(cc1)OC)CCCOC
• Canonical SMILES: COCCCN(C(=O)C1CCCCCN1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H32N2O3/c1-21-13-6-4-5-8-19(21)20(23)22(14-7-15-24-2)16-17-9-11-18(25-3)12-10-17/h9-12,19H,4-8,13-16H2,1-3H3
• InChIKey: UAQKQPDYPDUCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylazepane-2-carboxamide
• 别名: N-(4-methoxybenzyl)-N-(3-methoxypropyl)-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3414068
• LogD (pH = 7.4): 1.4290626
• Log P: 2.3952394
• 摩尔折射率: 101.1613 cm^3
• 极化性: 39.48027 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8