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

• ChemBase编号: 468803
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: C1(NC(=O)C(COC)(C)C)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: COCC(C(=O)NC1(CC1)Cc1cccc(c1)C)(C)C
• InChI: InChI=1S/C17H25NO2/c1-13-6-5-7-14(10-13)11-17(8-9-17)18-15(19)16(2,3)12-20-4/h5-7,10H,8-9,11-12H2,1-4H3,(H,18,19)
• InChIKey: QTOWAPJSVXVNJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.775774
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2711682
• LogD (pH = 7.4): 3.2711685
• Log P: 3.2711685
• 摩尔折射率: 81.1005 cm^3
• 极化性: 31.680737 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.4
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6