N'1-(pentan-3-yl)-N'1-(2-phenylethyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 600297
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)N(CCc2ccccc2)C(CC)CC)(CC1)C(=O)N
• Canonical SMILES: CCC(N(C(=O)C1(CC1)C(=O)N)CCc1ccccc1)CC
• InChI: InChI=1S/C18H26N2O2/c1-3-15(4-2)20(13-10-14-8-6-5-7-9-14)17(22)18(11-12-18)16(19)21/h5-9,15H,3-4,10-13H2,1-2H3,(H2,19,21)
• InChIKey: DPFCLHDUPXGNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-(pentan-3-yl)-N'1-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-(pentan-3-yl)-N'1-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-(1-ethylpropyl)-N~1~-(2-phenylethyl)cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 16.317244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9691863
• LogD (pH = 7.4): 2.9691863
• Log P: 2.9691863
• 摩尔折射率: 87.2819 cm^3
• 极化性: 34.113155 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.77
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 8