N-cyclohexyl-3-{[(4-fluoro-3-methoxyphenyl)carbamoyl]amino}propanamide

• ChemBase编号: 524240
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C(=O)(Nc1cc(c(cc1)F)OC)NCCC(=O)NC1CCCCC1
• Canonical SMILES: COc1cc(ccc1F)NC(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H24FN3O3/c1-24-15-11-13(7-8-14(15)18)21-17(23)19-10-9-16(22)20-12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: FMEKJPNKRBPRLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.440143
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0171173
• LogD (pH = 7.4): 2.017117
• Log P: 2.0171175
• 摩尔折射率: 89.6911 cm^3
• 极化性: 33.80211 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: 2.82
• LOG S: -4.07
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6