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

• ChemBase编号: 821615
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(2,26)14-12-16-8-10-17(11-9-16)20(25)22-15-13-19(24)23-18-6-4-3-5-7-18/h8-11,18,26H,3-7,12-15H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: XWMGUXNPUKRGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[4-(3-hydroxy-3-methylbutyl)phenyl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-4-(3-hydroxy-3-methylbutyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.871841
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6415937
• LogD (pH = 7.4): 2.641594
• Log P: 2.641594
• 摩尔折射率: 103.7791 cm^3
• 极化性: 39.96328 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.81
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8