3-(3-hydroxy-3-methylbutyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}benzamide

• ChemBase编号: 420229
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: C(=O)(NCC1(CO)CCOCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO4/c1-18(2,23)7-6-15-4-3-5-16(12-15)17(22)20-13-19(14-21)8-10-24-11-9-19/h3-5,12,21,23H,6-11,13-14H2,1-2H3,(H,20,22)
• InChIKey: FZFYUEWPCIQTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.662767
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2296101
• LogD (pH = 7.4): 1.2296104
• Log P: 1.2296106
• 摩尔折射率: 94.7283 cm^3
• 极化性: 36.391315 Å^3
• 极化表面积: 78.79 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: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.35
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7