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

• ChemBase编号: 861807
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCCOC)C
• Canonical SMILES: COCCCN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C17H27NO3/c1-17(2,20)10-9-14-7-5-8-15(13-14)16(19)18(3)11-6-12-21-4/h5,7-8,13,20H,6,9-12H2,1-4H3
• InChIKey: QMIGNPHZUPOGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(3-methoxypropyl)-N-methylbenzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(3-methoxypropyl)-N-methylbenzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(3-methoxypropyl)-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): 1.9472541
• LogD (pH = 7.4): 1.9472543
• Log P: 1.9472543
• 摩尔折射率: 86.0676 cm^3
• 极化性: 32.807125 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.02
• LOG S: -2.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8