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

• ChemBase编号: 699341
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H31NO4/c1-19(2,24)9-8-16-4-6-17(7-5-16)18(23)21(3)14-20(15-22)10-12-25-13-11-20/h4-7,22,24H,8-15H2,1-3H3
• InChIKey: WGIOJTWWHFCCJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.893549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4532863
• LogD (pH = 7.4): 1.4532865
• Log P: 1.4532865
• 摩尔折射率: 99.625 cm^3
• 极化性: 38.229607 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 0.4
• LOG S: -2.09
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7