N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 596884
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H24N2O3S/c1-5-20(14-8-9-24(22,23)10-14)18(21)17-13(4)15-11(2)6-7-12(3)16(15)19-17/h6-7,14,19H,5,8-10H2,1-4H3
• InChIKey: DNIRMYAJJYQXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.194436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.967157
• LogD (pH = 7.4): 1.967157
• Log P: 1.9671571
• 摩尔折射率: 96.317 cm^3
• 极化性: 38.15337 Å^3
• 极化表面积: 70.24 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: 0.79
• LOG S: -2.42
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3