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

• ChemBase编号: 790227
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)C1OCCCC1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)C1CCCCO1)C)C
• InChI: InChI=1S/C18H27NO3/c1-14(2)13-22-16-9-5-4-8-15(16)12-19(3)18(20)17-10-6-7-11-21-17/h4-5,8-9,14,17H,6-7,10-13H2,1-3H3
• InChIKey: UPAYBVMEXSIDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}oxane-2-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}oxane-2-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1163697
• LogD (pH = 7.4): 3.1163697
• Log P: 3.1163697
• 摩尔折射率: 87.42 cm^3
• 极化性: 34.269604 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: 3.49
• LOG S: -4.41
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6