3-(3-hydroxy-3-methylbutyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbenzamide

• ChemBase编号: 646121
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: C(=O)(N(C(COC)(C)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1)CCC(O)(C)C)C)(C)C
• InChI: InChI=1S/C18H29NO3/c1-17(2,13-22-6)19(5)16(20)15-9-7-8-14(12-15)10-11-18(3,4)21/h7-9,12,21H,10-11,13H2,1-6H3
• InChIKey: IBXIUXUZCJVKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbenzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(1-methoxy-2-methylpropan-2-yl)-N-methylbenzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(2-methoxy-1,1-dimethylethyl)-N-methylbenzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5844462
• LogD (pH = 7.4): 2.5844462
• Log P: 2.5844462
• 摩尔折射率: 90.2592 cm^3
• 极化性: 34.64825 Å^3
• 极化表面积: 49.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.72
• 极化表面积: 49.77 Å^2