N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 557702
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H31NO4/c1-20(2,24)8-6-16-4-3-5-17(14-16)19(23)22-18-7-11-26-21(15-18)9-12-25-13-10-21/h3-5,14,18,24H,6-13,15H2,1-2H3,(H,22,23)
• InChIKey: BXHQTZWZOURHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.945731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5567346
• LogD (pH = 7.4): 1.5567349
• Log P: 1.5567349
• 摩尔折射率: 102.1026 cm^3
• 极化性: 39.416096 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5