N'1-[4-(2,2-dimethylpropanamido)-3-methylphenyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 735573
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)C)(CC1)C(=O)N
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1C)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H23N3O3/c1-10-9-11(19-15(23)17(7-8-17)13(18)21)5-6-12(10)20-14(22)16(2,3)4/h5-6,9H,7-8H2,1-4H3,(H2,18,21)(H,19,23)(H,20,22)
• InChIKey: DWCWVCYTTGVBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[4-(2,2-dimethylpropanamido)-3-methylphenyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[4-(2,2-dimethylpropanamido)-3-methylphenyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.510275
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.482185
• LogD (pH = 7.4): 2.4821846
• Log P: 2.482185
• 摩尔折射率: 89.9672 cm^3
• 极化性: 33.40065 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.08
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5