N-(3-hydroxypropyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 716126
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C1(C(C1)(C)C)(C(=O)NCCCO)c1ccc(cc1)OC
• Canonical SMILES: OCCCNC(=O)C1(CC1(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H23NO3/c1-15(2)11-16(15,14(19)17-9-4-10-18)12-5-7-13(20-3)8-6-12/h5-8,18H,4,9-11H2,1-3H3,(H,17,19)
• InChIKey: ZOLICBNFNRHYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(3-hydroxypropyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.408989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4622548
• LogD (pH = 7.4): 1.4622549
• Log P: 1.4622549
• 摩尔折射率: 78.0024 cm^3
• 极化性: 30.515287 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 1.61
• LOG S: -2.6
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6