N-cyclohexyl-3-{[3-(4-hydroxyphenyl)phenyl]formamido}propanamide

• ChemBase编号: 687506
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C22H26N2O3/c25-20-11-9-16(10-12-20)17-5-4-6-18(15-17)22(27)23-14-13-21(26)24-19-7-2-1-3-8-19/h4-6,9-12,15,19,25H,1-3,7-8,13-14H2,(H,23,27)(H,24,26)
• InChIKey: GJDIKTSQNHIMEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[3-(4-hydroxyphenyl)phenyl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[3-(4-hydroxyphenyl)phenyl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-4'-hydroxybiphenyl-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.8619175
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3222032
• LogD (pH = 7.4): 3.3207345
• Log P: 3.3222222
• 摩尔折射率: 105.6673 cm^3
• 极化性: 41.765705 Å^3
• 极化表面积: 78.43 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: 2.94
• LOG S: -3.8
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6