7-(2-oxopyrrolidin-1-yl)-4-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 712396
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc(cs1)C(C)C)C1c2c(NC(=O)C1)cc(N1C(=O)CCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1scc(n1)C(C)C)N1CCCC1=O
• InChI: InChI=1S/C19H21N3O2S/c1-11(2)16-10-25-19(21-16)14-9-17(23)20-15-8-12(5-6-13(14)15)22-7-3-4-18(22)24/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3,(H,20,23)
• InChIKey: BXHCITAYIIRREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxopyrrolidin-1-yl)-4-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(4-isopropyl-1,3-thiazol-2-yl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(4-isopropyl-1,3-thiazol-2-yl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.487174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4213371
• LogD (pH = 7.4): 2.4214818
• Log P: 2.421484
• 摩尔折射率: 98.1563 cm^3
• 极化性: 36.978928 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.58
• LOG S: -4.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3