N-cyclohexyl-3-{[(2-cyclopropylphenyl)carbamoyl]amino}propanamide

• ChemBase编号: 556541
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)Nc1ccccc1C1CC1
• InChI: InChI=1S/C19H27N3O2/c23-18(21-15-6-2-1-3-7-15)12-13-20-19(24)22-17-9-5-4-8-16(17)14-10-11-14/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,21,23)(H2,20,22,24)
• InChIKey: AGJQFULNFZLCAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.595087
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.81337
• LogD (pH = 7.4): 2.8133698
• Log P: 2.81337
• 摩尔折射率: 95.4001 cm^3
• 极化性: 36.27342 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 3.26
• LOG S: -4.39
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6