3-{[(3-cyano-4-methylphenyl)carbamoyl]amino}-N-cyclohexylpropanamide

• ChemBase编号: 739323
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)C)NCCC(=O)NC1CCCCC1
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-7-8-16(11-14(13)12-19)22-18(24)20-10-9-17(23)21-15-5-3-2-4-6-15/h7-8,11,15H,2-6,9-10H2,1H3,(H,21,23)(H2,20,22,24)
• InChIKey: AEIDPEHNTFMNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-cyano-4-methylphenyl)carbamoyl]amino}-N-cyclohexylpropanamide
• IUPAC传统名: 3-{[(3-cyano-4-methylphenyl)carbamoyl]amino}-N-cyclohexylpropanamide
• 别名: N~3~-{[(3-cyano-4-methylphenyl)amino]carbonyl}-N~1~-cyclohexyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 13.570111
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4016042
• LogD (pH = 7.4): 2.401604
• Log P: 2.4016044
• 摩尔折射率: 93.7743 cm^3
• 极化性: 35.15911 Å^3
• 极化表面积: 94.02 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: 2.78
• LOG S: -4.23
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 5