N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 429843
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1occc1)CCO)c1ccc(cc1)OC
• Canonical SMILES: OCCN(C(=O)C1(CC1(C)C)c1ccc(cc1)OC)Cc1ccco1
• InChI: InChI=1S/C20H25NO4/c1-19(2)14-20(19,15-6-8-16(24-3)9-7-15)18(23)21(10-11-22)13-17-5-4-12-25-17/h4-9,12,22H,10-11,13-14H2,1-3H3
• InChIKey: YNTDQFHWQLULOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.410691
• LogD (pH = 7.4): 2.410691
• Log P: 2.410691
• 摩尔折射率: 95.0372 cm^3
• 极化性: 36.97691 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.23
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7