N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 569673
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC)ccc1)C1(CC1)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)C1(C)CC1)C1CC1
• InChI: InChI=1S/C17H23NO2/c1-3-20-15-6-4-5-13(11-15)12-18(14-7-8-14)16(19)17(2)9-10-17/h4-6,11,14H,3,7-10,12H2,1-2H3
• InChIKey: HCUZMTOLQULRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-1-methylcyclopropane-1-carboxamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1420481
• LogD (pH = 7.4): 3.1420486
• Log P: 3.1420486
• 摩尔折射率: 79.1951 cm^3
• 极化性: 31.008097 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.45
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6