7-ethoxy-4-[2-(propylsulfanyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 641086
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12NC(=O)CC(c1ccc(c2)OCC)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)Nc2c1ccc(c2)OCC
• InChI: InChI=1S/C18H21N3O2S/c1-3-7-24-18-19-10-12(11-20-18)15-9-17(22)21-16-8-13(23-4-2)5-6-14(15)16/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3,(H,21,22)
• InChIKey: BGINEHHFDMVILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethoxy-4-[2-(propylsulfanyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-ethoxy-4-[2-(propylsulfanyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-ethoxy-4-[2-(propylthio)pyrimidin-5-yl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.406635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.295578
• LogD (pH = 7.4): 3.2956228
• Log P: 3.2956238
• 摩尔折射率: 98.7323 cm^3
• 极化性: 37.08032 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.49
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6