3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylbenzamide

• ChemBase编号: 746226
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: C(=O)(N(C(c1cc(OC)ccc1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C22H29NO3/c1-16(18-9-7-11-20(15-18)26-5)23(4)21(24)19-10-6-8-17(14-19)12-13-22(2,3)25/h6-11,14-16,25H,12-13H2,1-5H3
• InChIKey: BUYOAFVWWPSMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylbenzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(3-methoxyphenyl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.917647
• LogD (pH = 7.4): 3.917647
• Log P: 3.917647
• 摩尔折射率: 105.6533 cm^3
• 极化性: 40.544617 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.83
• LOG S: -4.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7