N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 465475
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C1(C(=O)N(Cc2occc2)C(CO)CC)(CC1)c1ccc(cc1)C
• Canonical SMILES: CCC(N(C(=O)C1(CC1)c1ccc(cc1)C)Cc1ccco1)CO
• InChI: InChI=1S/C20H25NO3/c1-3-17(14-22)21(13-18-5-4-12-24-18)19(23)20(10-11-20)16-8-6-15(2)7-9-16/h4-9,12,17,22H,3,10-11,13-14H2,1-2H3
• InChIKey: GBELIIAFHHSJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-1-(4-methylphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.094199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4338148
• LogD (pH = 7.4): 3.4338148
• Log P: 3.4338148
• 摩尔折射率: 93.5343 cm^3
• 极化性: 36.21698 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.34
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7