3-methoxy-2,2-dimethyl-N-[1-(3-methylphenyl)cyclopropyl]propanamide

• ChemBase编号: 344931
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: C1(NC(=O)C(COC)(C)C)(CC1)c1cc(ccc1)C
• Canonical SMILES: COCC(C(=O)NC1(CC1)c1cccc(c1)C)(C)C
• InChI: InChI=1S/C16H23NO2/c1-12-6-5-7-13(10-12)16(8-9-16)17-14(18)15(2,3)11-19-4/h5-7,10H,8-9,11H2,1-4H3,(H,17,18)
• InChIKey: SQUIMLLNQCMILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2,2-dimethyl-N-[1-(3-methylphenyl)cyclopropyl]propanamide
• IUPAC传统名: 3-methoxy-2,2-dimethyl-N-[1-(3-methylphenyl)cyclopropyl]propanamide
• 别名: 3-methoxy-2,2-dimethyl-N-[1-(3-methylphenyl)cyclopropyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.063771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9825072
• LogD (pH = 7.4): 2.9825072
• Log P: 2.9825072
• 摩尔折射率: 76.3455 cm^3
• 极化性: 29.83448 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.61
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5