3-(3-hydroxy-3-methylbutyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase编号: 730227
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C(=O)(NC1c2c(cc(cc2)OC)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H29NO3/c1-23(2,26)13-12-16-6-4-8-18(14-16)22(25)24-21-9-5-7-17-15-19(27-3)10-11-20(17)21/h4,6,8,10-11,14-15,21,26H,5,7,9,12-13H2,1-3H3,(H,24,25)
• InChIKey: PVXMBMBHQXVJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.950834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2661886
• LogD (pH = 7.4): 4.2661886
• Log P: 4.2661886
• 摩尔折射率: 108.5196 cm^3
• 极化性: 41.577858 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 3.93
• LOG S: -5.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6