2-(3-acetyl-1H-indol-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]butanamide

• ChemBase编号: 383946
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1nc(cs1)CC)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C20H23N3O2S/c1-4-14-12-26-19(22-14)10-21-20(25)17(5-2)23-11-16(13(3)24)15-8-6-7-9-18(15)23/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,21,25)
• InChIKey: QCKUKANIGMTKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.054593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.127548
• LogD (pH = 7.4): 3.1276708
• Log P: 3.1276731
• 摩尔折射率: 102.6318 cm^3
• 极化性: 40.652237 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.65
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7