N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 856854
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N(CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H21N3OS2/c1-13-16(24-12-19-13)8-9-20(2)18(22)11-23-17-10-21(3)15-7-5-4-6-14(15)17/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: UVXQDAMFBZZSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-methyl-2-[(1-methyl-1H-indol-3-yl)thio]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.87664
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6663687
• LogD (pH = 7.4): 2.6666925
• Log P: 2.6666965
• 摩尔折射率: 101.7099 cm^3
• 极化性: 39.882793 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.08
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6