N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-hydroxy-2-methylbenzamide

• ChemBase编号: 638749
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: C(=O)(c1c(c(O)ccc1)C)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1cccc(c1C)O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H23NO4/c1-12-14(3-2-4-15(12)19)16(20)18-13-5-8-22-17(11-13)6-9-21-10-7-17/h2-4,13,19H,5-11H2,1H3,(H,18,20)
• InChIKey: NMCCUHAHFSBRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-hydroxy-2-methylbenzamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-hydroxy-2-methylbenzamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-3-hydroxy-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.282805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1034877
• LogD (pH = 7.4): 1.097942
• Log P: 1.1035591
• 摩尔折射率: 83.8958 cm^3
• 极化性: 32.054935 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.11
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 2