N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 355825
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H20N2O3S/c1-3-14-11(2)13-8-12(4-5-15(13)21-14)9-20-19(22)18-17-16(10-25-18)23-6-7-24-17/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,20,22)
• InChIKey: VKCSRRHTJHLDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.436356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5323162
• LogD (pH = 7.4): 3.532316
• Log P: 3.5323162
• 摩尔折射率: 98.2944 cm^3
• 极化性: 38.12269 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.75
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4