2-(3-acetyl-1H-indol-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]butanamide

• ChemBase编号: 315727
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1c(nns1)C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1snnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-4-15(18(24)19-9-17-11(2)20-21-25-17)22-10-14(12(3)23)13-7-5-6-8-16(13)22/h5-8,10,15H,4,9H2,1-3H3,(H,19,24)
• InChIKey: BERCVHFVEAUFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.272828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4163542
• LogD (pH = 7.4): 2.4163547
• Log P: 2.4163551
• 摩尔折射率: 97.5516 cm^3
• 极化性: 37.96822 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6