N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-(prop-2-en-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 732208
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2c3c([nH]c2C)c(cc(c3)C)C)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C20H26N2O3S/c1-5-7-22(16-6-8-26(24,25)12-16)19(23)11-17-15(4)21-20-14(3)9-13(2)10-18(17)20/h5,9-10,16,21H,1,6-8,11-12H2,2-4H3
• InChIKey: VTGHJSMNKWFHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-(prop-2-en-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.087903
• LogD (pH = 7.4): 2.0879033
• Log P: 2.0879033
• 摩尔折射率: 105.0135 cm^3
• 极化性: 41.80077 Å^3
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 5