N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 741056
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N([C@@H]1[C@@H](O)COC1)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C17H22N2O3/c1-9-5-6-10(2)15-14(9)11(3)16(18-15)17(21)19(4)12-7-22-8-13(12)20/h5-6,12-13,18,20H,7-8H2,1-4H3/t12-,13-/m0/s1
• InChIKey: JJULLFGQSZRGBF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5991535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.041197
• LogD (pH = 7.4): 2.0411968
• Log P: 2.0411973
• 摩尔折射率: 85.7246 cm^3
• 极化性: 33.449738 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.8
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2