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

• ChemBase编号: 589135
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)CC(N(CC(=O)NCc2cc3c(c([nH]c3cc2)CC)C)C)CC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C19H27N3O3S/c1-4-17-13(2)16-9-14(5-6-18(16)21-17)10-20-19(23)11-22(3)15-7-8-26(24,25)12-15/h5-6,9,15,21H,4,7-8,10-12H2,1-3H3,(H,20,23)
• InChIKey: YKSNCRVWVXQMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.310518
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6765451
• LogD (pH = 7.4): 0.91953725
• Log P: 0.92371005
• 摩尔折射率: 103.7566 cm^3
• 极化性: 41.801826 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6