3-(3-hydroxy-3-methylbutyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide

• ChemBase编号: 688354
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: C(=O)(NC1Cc2c(CC1)cccc2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27NO2/c1-22(2,25)13-12-16-6-5-9-19(14-16)21(24)23-20-11-10-17-7-3-4-8-18(17)15-20/h3-9,14,20,25H,10-13,15H2,1-2H3,(H,23,24)
• InChIKey: HRQASHRATSNLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(1,2,3,4-tetrahydro-2-naphthalenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.944405
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2679524
• LogD (pH = 7.4): 4.2679524
• Log P: 4.2679524
• 摩尔折射率: 102.2104 cm^3
• 极化性: 39.151237 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5