N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 736422
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2cc3c(c([nH]c3cc2)C)C)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H22N2O3S/c1-11-12(2)19-16-4-3-13(7-15(11)16)9-18-17(20)8-14-5-6-23(21,22)10-14/h3-4,7,14,19H,5-6,8-10H2,1-2H3,(H,18,20)
• InChIKey: ANTVDWCXUOHXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1,1-dioxidotetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.462758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8514551
• LogD (pH = 7.4): 0.85145515
• Log P: 0.85145515
• 摩尔折射率: 91.2549 cm^3
• 极化性: 36.592068 Å^3
• 极化表面积: 79.03 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: 0.62
• LOG S: -2.17
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 4