3-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 699178
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C14H13N3OS/c1-9-13(19-8-15-9)7-17-12-6-4-3-5-11(12)16-10(2)14(17)18/h3-6,8H,7H2,1-2H3
• InChIKey: XBNCAPWIDVLEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]quinoxalin-2-one
• 别名: 3-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7398448
• LogD (pH = 7.4): 1.7400937
• Log P: 1.7400968
• 摩尔折射率: 76.2671 cm^3
• 极化性: 28.005379 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.97
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2