4-(2-ethylpyrimidin-4-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 374882
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12c(c(c(cc1NC(=O)CC2c1nc(ncc1)CC)OC)OC)OC
• Canonical SMILES: COc1c2c(NC(=O)CC2c2ccnc(n2)CC)cc(c1OC)OC
• InChI: InChI=1S/C18H21N3O4/c1-5-14-19-7-6-11(20-14)10-8-15(22)21-12-9-13(23-2)17(24-3)18(25-4)16(10)12/h6-7,9-10H,5,8H2,1-4H3,(H,21,22)
• InChIKey: CLXAQADYQLZWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethylpyrimidin-4-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2-ethylpyrimidin-4-yl)-5,6,7-trimethoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2-ethylpyrimidin-4-yl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.485995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8269433
• LogD (pH = 7.4): 1.8271142
• Log P: 1.8271167
• 摩尔折射率: 93.7368 cm^3
• 极化性: 35.316517 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.38
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 5