N-(1,4-dioxan-2-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 614545
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C18H24N2O3/c1-11-7-12(2)16-15(8-11)13(3)17(19-16)18(21)20(4)9-14-10-22-5-6-23-14/h7-8,14,19H,5-6,9-10H2,1-4H3
• InChIKey: IAJQOFGIAFIINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-N,3,5,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0590925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6245565
• LogD (pH = 7.4): 2.6245565
• Log P: 2.6245565
• 摩尔折射率: 90.8056 cm^3
• 极化性: 35.364178 Å^3
• 极化表面积: 54.56 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.43
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3