N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 500126
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CC1CS(=O)(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H26N2O3S/c1-15-10-19(13-24-21(26)12-17-8-9-29(27,28)14-17)23-20(11-15)16(2)22(25-23)18-6-4-3-5-7-18/h3-7,10-11,17,25H,8-9,12-14H2,1-2H3,(H,24,26)
• InChIKey: FAPSMVKIEKOBFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(1,1-dioxidotetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.466758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7325416
• LogD (pH = 7.4): 2.7325418
• Log P: 2.7325418
• 摩尔折射率: 116.1601 cm^3
• 极化性: 47.5613 Å^3
• 极化表面积: 79.03 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: 2
• Log P: 2.52
• LOG S: -4.34
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 5