N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 763096
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C16H17N5O2S/c1-10-14(24-19-18-10)8-20(3)15(22)9-21-13-7-5-4-6-12(13)17-11(2)16(21)23/h4-7H,8-9H2,1-3H3
• InChIKey: YETRPPAIWDSGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
• 别名: N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.245108
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78841764
• LogD (pH = 7.4): 0.78843427
• Log P: 0.7884345
• 摩尔折射率: 93.0569 cm^3
• 极化性: 33.95129 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.18
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4