N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methoxy-1H-indole-2-carboxamide

• ChemBase编号: 387243
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H24N2O4/c1-23-15-2-3-16-13(10-15)11-17(21-16)18(22)20-14-4-7-25-19(12-14)5-8-24-9-6-19/h2-3,10-11,14,21H,4-9,12H2,1H3,(H,20,22)
• InChIKey: OHIGSENRVGIKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methoxy-1H-indole-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methoxy-1H-indole-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-methoxy-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.692443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7547948
• LogD (pH = 7.4): 0.754793
• Log P: 0.75479496
• 摩尔折射率: 94.3009 cm^3
• 极化性: 37.388096 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.27
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 3