1-(4-methoxyphenyl)-2,2-dimethyl-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 592127
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1cscc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1cscc1
• InChI: InChI=1S/C18H21NO2S/c1-17(2)12-18(17,14-4-6-15(21-3)7-5-14)16(20)19-10-13-8-9-22-11-13/h4-9,11H,10,12H2,1-3H3,(H,19,20)
• InChIKey: XRQCGVAWXNFNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-(thiophen-3-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-(3-thienylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.244183
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5973122
• LogD (pH = 7.4): 3.5973122
• Log P: 3.5973122
• 摩尔折射率: 88.5631 cm^3
• 极化性: 34.451874 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: 3.37
• LOG S: -4.38
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5