N-cyclopentyl-N-[(2-methylphenyl)methyl]oxolane-3-carboxamide

• ChemBase编号: 344407
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C(=O)(N(Cc1c(C)cccc1)C1CCCC1)C1COCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccccc1C)C1COCC1
• InChI: InChI=1S/C18H25NO2/c1-14-6-2-3-7-15(14)12-19(17-8-4-5-9-17)18(20)16-10-11-21-13-16/h2-3,6-7,16-17H,4-5,8-13H2,1H3
• InChIKey: FVBNKYHCKPJRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2-methylphenyl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2-methylphenyl)methyl]oxolane-3-carboxamide
• 别名: N-cyclopentyl-N-(2-methylbenzyl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1420045
• LogD (pH = 7.4): 3.1420047
• Log P: 3.1420047
• 摩尔折射率: 84.322 cm^3
• 极化性: 32.79066 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.65
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4