2-(pyridin-2-ylsulfanyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 487690
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CSc1ncccc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CSc1ccccn1
• InChI: InChI=1S/C19H21N3OS/c1-12-8-15(19-16(9-12)13(2)14(3)22-19)10-21-17(23)11-24-18-6-4-5-7-20-18/h4-9,22H,10-11H2,1-3H3,(H,21,23)
• InChIKey: IQRNRISIHARPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylsulfanyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(pyridin-2-ylsulfanyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(pyridin-2-ylthio)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.353239
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6084223
• LogD (pH = 7.4): 3.6112342
• Log P: 3.6112702
• 摩尔折射率: 100.8558 cm^3
• 极化性: 39.332767 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.49
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5