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

• ChemBase编号: 753572
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1Cn1c(=O)c(C)nc2c1cccc2)C
• InChI: InChI=1S/C16H17N3OS/c1-4-12-15(21-11(3)18-12)9-19-14-8-6-5-7-13(14)17-10(2)16(19)20/h5-8H,4,9H2,1-3H3
• InChIKey: UTYXCXVLCYDXRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.562334
• LogD (pH = 7.4): 2.5636802
• Log P: 2.5636973
• 摩尔折射率: 85.3347 cm^3
• 极化性: 31.599808 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.2
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3