N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyloxolane-3-carboxamide

• ChemBase编号: 531259
• 分子式: C14H18ClNO3
• 平均质量: 283.75062
• 单一同位素质量: 283.09752112
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)C)C1COCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)C1COCC1)C)Cl
• InChI: InChI=1S/C14H18ClNO3/c1-16(14(17)10-5-6-19-9-10)8-11-7-12(15)3-4-13(11)18-2/h3-4,7,10H,5-6,8-9H2,1-2H3
• InChIKey: WGTZUPXITQRJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyloxolane-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyloxolane-3-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyltetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7202549
• LogD (pH = 7.4): 1.7202549
• Log P: 1.7202549
• 摩尔折射率: 74.1356 cm^3
• 极化性: 28.79963 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.47
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4