N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 737018
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)C1CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(C1CC1)Cc1ccccc1OCC
• InChI: InChI=1S/C19H27NO3/c1-3-23-17-8-5-4-7-15(17)13-20(16-9-10-16)18(21)19(14-22-2)11-6-12-19/h4-5,7-8,16H,3,6,9-14H2,1-2H3
• InChIKey: AWIZYAAQZFRMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9489725
• LogD (pH = 7.4): 2.9489727
• Log P: 2.9489727
• 摩尔折射率: 90.322 cm^3
• 极化性: 35.382847 Å^3
• 极化表面积: 38.77 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: 2.42
• LOG S: -3.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8