N-benzyl-N-[2-(dimethylamino)ethyl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 458693
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(C(=O)N(Cc2ccccc2)CCN(C)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N(Cc1ccccc1)CCN(C)C
• InChI: InChI=1S/C17H26N2O2/c1-18(2)11-12-19(13-15-7-5-4-6-8-15)16(20)17(9-10-17)14-21-3/h4-8H,9-14H2,1-3H3
• InChIKey: SCNIBZZRVWJOCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99589956
• LogD (pH = 7.4): 0.7594938
• Log P: 1.8583473
• 摩尔折射率: 85.3171 cm^3
• 极化性: 33.282555 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8