N-cyclopropyl-2,2-dimethyl-N-{[3-(2-methylpropoxy)phenyl]methyl}oxane-4-carboxamide

• ChemBase编号: 492268
• 分子式: C22H33NO3
• 平均质量: 359.50232
• 单一同位素质量: 359.24604392
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC(C)C)ccc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC(COc1cccc(c1)CN(C(=O)C1CCOC(C1)(C)C)C1CC1)C
• InChI: InChI=1S/C22H33NO3/c1-16(2)15-25-20-7-5-6-17(12-20)14-23(19-8-9-19)21(24)18-10-11-26-22(3,4)13-18/h5-7,12,16,18-19H,8-11,13-15H2,1-4H3
• InChIKey: MSYIDOPNYSUDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,2-dimethyl-N-{[3-(2-methylpropoxy)phenyl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2,2-dimethyl-N-{[3-(2-methylpropoxy)phenyl]methyl}oxane-4-carboxamide
• 别名: N-cyclopropyl-N-(3-isobutoxybenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.811889
• LogD (pH = 7.4): 3.8118908
• Log P: 3.8118908
• 摩尔折射率: 104.0982 cm^3
• 极化性: 40.908443 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.38
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6