1-methyl-3-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 652927
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)c1n(ccn1)CCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H18N4OS/c1-13-17(25-12-21-13)7-9-23-10-8-20-18(23)15-11-14-5-3-4-6-16(14)22(2)19(15)24/h3-6,8,10-12H,7,9H2,1-2H3
• InChIKey: MOFDXZLQIUFYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazol-2-yl}quinolin-2-one
• 别名: 1-methyl-3-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.543151
• LogD (pH = 7.4): 2.5477252
• Log P: 2.5477839
• 摩尔折射率: 99.2379 cm^3
• 极化性: 37.121956 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.93
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4