3-cyclopropaneamido-4-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}benzamide

• ChemBase编号: 838472
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(NC(=O)c2cc(NC(=O)C3CC3)c(cc2)C)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H26N2O2/c1-15-4-3-5-17(12-15)14-23(10-11-23)25-22(27)19-7-6-16(2)20(13-19)24-21(26)18-8-9-18/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: ZOIWQJVTJYJSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[1-(3-methylbenzyl)cyclopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.77402
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.494379
• LogD (pH = 7.4): 4.494379
• Log P: 4.494379
• 摩尔折射率: 108.8461 cm^3
• 极化性: 40.754677 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6