N-(2-benzamido-5-methylphenyl)-N'-cyclohexylethanediamide

• ChemBase编号: 692515
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(C(=O)NC1CCCCC1)Nc1c(NC(=O)c2ccccc2)ccc(c1)C
• Canonical SMILES: O=C(C(=O)NC1CCCCC1)Nc1cc(C)ccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-15-12-13-18(24-20(26)16-8-4-2-5-9-16)19(14-15)25-22(28)21(27)23-17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17H,3,6-7,10-11H2,1H3,(H,23,27)(H,24,26)(H,25,28)
• InChIKey: FEHNHTAMQKEKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzamido-5-methylphenyl)-N'-cyclohexylethanediamide
• IUPAC传统名: N-(2-benzamido-5-methylphenyl)-N'-cyclohexylethanediamide
• 别名: N-[2-(benzoylamino)-5-methylphenyl]-N'-cyclohexylethanediamide

理论计算性质

JChem

• Acid pKa: 10.622493
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.9918573
• LogD (pH = 7.4): 3.9916136
• Log P: 3.9918604
• 摩尔折射率: 111.0237 cm^3
• 极化性: 41.10989 Å^3
• 极化表面积: 87.3 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: 2.89
• LOG S: -4.43
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5