7-hydroxy-6-methoxy-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 359889
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c12c(C(c3cc(Cn4ncnc4)c(cc3)OC)CC(=O)N1)cc(c(c2)O)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)C1CC(=O)Nc2c1cc(OC)c(c2)O
• InChI: InChI=1S/C20H20N4O4/c1-27-18-4-3-12(5-13(18)9-24-11-21-10-22-24)14-7-20(26)23-16-8-17(25)19(28-2)6-15(14)16/h3-6,8,10-11,14,25H,7,9H2,1-2H3,(H,23,26)
• InChIKey: PMDUNDSINMGXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.61497
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7840923
• LogD (pH = 7.4): 1.7817237
• Log P: 1.7843477
• 摩尔折射率: 116.4269 cm^3
• 极化性: 38.86538 Å^3
• 极化表面积: 98.5 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: 2
• Log P: 0.97
• LOG S: -2.8
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5