N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}oxolane-3-carboxamide

• ChemBase编号: 855269
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)C1COCC1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)C1COCC1)C)C
• InChI: InChI=1S/C17H25NO3/c1-13(2)11-21-16-7-5-4-6-14(16)10-18(3)17(19)15-8-9-20-12-15/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: YWUBQOAWPFQMSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}oxolane-3-carboxamide
• 别名: N-(2-isobutoxybenzyl)-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): 2.3605134
• LogD (pH = 7.4): 2.3605134
• Log P: 2.3605134
• 摩尔折射率: 83.075 cm^3
• 极化性: 32.428307 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.14
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6