3-(3-hydroxy-3-methylbutyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide

• ChemBase编号: 407438
• 分子式: C22H29NO3
• 平均质量: 355.47056
• 单一同位素质量: 355.21474379
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C22H29NO3/c1-22(2,26)14-12-17-8-7-11-19(16-17)21(25)23(3)15-13-20(24)18-9-5-4-6-10-18/h4-11,16,20,24,26H,12-15H2,1-3H3
• InChIKey: VHDSZRCSIQAOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(3-hydroxy-3-phenylpropyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.395698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0883677
• LogD (pH = 7.4): 3.088368
• Log P: 3.088368
• 摩尔折射率: 105.5992 cm^3
• 极化性: 40.48665 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8