N-cyclohexyl-3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propanamide

• ChemBase编号: 825324
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(Nc1cc(ccc1C)OC)NCCC(=O)NC1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NCCC(=O)NC1CCCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-13-8-9-15(24-2)12-16(13)21-18(23)19-11-10-17(22)20-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
• InChIKey: UIWKEUNNZFHLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[(5-methoxy-2-methylphenyl)carbamoyl]amino}propanamide
• 别名: N~1~-cyclohexyl-N~3~-{[(5-methoxy-2-methylphenyl)amino]carbonyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.2835
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3878367
• LogD (pH = 7.4): 2.3878362
• Log P: 2.387837
• 摩尔折射率: 94.5159 cm^3
• 极化性: 35.84842 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.1
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6