N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 457722
• 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([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H24N2O3/c1-5-20(14-8-23-9-15(14)21)18(22)17-12(4)13-7-10(2)6-11(3)16(13)19-17/h6-7,14-15,19,21H,5,8-9H2,1-4H3/t14-,15-/m0/s1
• InChIKey: YIWVUNVMNDVMDP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.398005
• LogD (pH = 7.4): 2.3980048
• Log P: 2.3980052
• 摩尔折射率: 90.4732 cm^3
• 极化性: 35.291214 Å^3
• 极化表面积: 65.56 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: 2
• Log P: 1.0
• LOG S: -2.36
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3