4-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylbenzamide

• ChemBase编号: 776305
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C1(CN(C(=O)c2ccc(cc2)CCC(O)(C)C)C)(CC1)CO
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H27NO3/c1-17(2,22)9-8-14-4-6-15(7-5-14)16(21)19(3)12-18(13-20)10-11-18/h4-7,20,22H,8-13H2,1-3H3
• InChIKey: MPWGDPDTVNVUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylbenzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylbenzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.898866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8120768
• LogD (pH = 7.4): 1.812077
• Log P: 1.812077
• 摩尔折射率: 88.2735 cm^3
• 极化性: 33.84842 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 0.52
• LOG S: -1.87
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7