3-{[cyclohexyl(pyridin-2-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide

• ChemBase编号: 666868
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)Nc1cc(C(=O)NC)ccc1C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N(C1CCCCC1)Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O2/c1-16-11-12-17(21(27)23-2)14-20(16)25-22(28)26(19-9-4-3-5-10-19)15-18-8-6-7-13-24-18/h6-8,11-14,19H,3-5,9-10,15H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: BSJHVKNYHSZTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclohexyl(pyridin-2-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide
• IUPAC传统名: 3-{[cyclohexyl(pyridin-2-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide
• 别名: 3-({[cyclohexyl(pyridin-2-ylmethyl)amino]carbonyl}amino)-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.160862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2824218
• LogD (pH = 7.4): 3.2998161
• Log P: 3.3000436
• 摩尔折射率: 111.3551 cm^3
• 极化性: 41.793545 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.75
• LOG S: -3.02
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5