N-[2-(adamantan-1-yl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 704328
• 分子式: C24H35NO3
• 平均质量: 385.5396
• 单一同位素质量: 385.26169399
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(CNC(=O)c1cc(CCC(O)(C)C)ccc1)O
• Canonical SMILES: OC(C12CC3CC(C2)CC(C1)C3)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C24H35NO3/c1-23(2,28)7-6-16-4-3-5-20(11-16)22(27)25-15-21(26)24-12-17-8-18(13-24)10-19(9-17)14-24/h3-5,11,17-19,21,26,28H,6-10,12-15H2,1-2H3,(H,25,27)
• InChIKey: ITBFCNOWCYTAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-(adamantan-1-yl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[2-(1-adamantyl)-2-hydroxyethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.212579
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5061483
• LogD (pH = 7.4): 3.5061486
• Log P: 3.5061486
• 摩尔折射率: 111.409 cm^3
• 极化性: 43.439903 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.96
• LOG S: -5.39
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7