6-hydroxy-7-methoxy-4-[2-(3-methylphenyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 377128
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(C(c3cnc(nc3)c3cc(ccc3)C)CC(=O)N1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1O)c1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H19N3O3/c1-12-4-3-5-13(6-12)21-22-10-14(11-23-21)15-8-20(26)24-17-9-19(27-2)18(25)7-16(15)17/h3-7,9-11,15,25H,8H2,1-2H3,(H,24,26)
• InChIKey: YYMFOWVNZXWZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-7-methoxy-4-[2-(3-methylphenyl)pyrimidin-5-yl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-hydroxy-7-methoxy-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-hydroxy-7-methoxy-4-[2-(3-methylphenyl)pyrimidin-5-yl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.833631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4755647
• LogD (pH = 7.4): 3.474038
• Log P: 3.4756286
• 摩尔折射率: 114.3902 cm^3
• 极化性: 39.27947 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3