4-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 462206
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(n(nc(n1)C)Cc1ccc(F)cc1)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)c1nc(nn1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN4O2/c1-12-22-20(25(24-12)11-13-3-5-14(21)6-4-13)17-10-19(26)23-18-8-7-15(27-2)9-16(17)18/h3-9,17H,10-11H2,1-2H3,(H,23,26)
• InChIKey: NOZAVZXUFFESFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[1-(4-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-6-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.244155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0807846
• LogD (pH = 7.4): 3.0808349
• Log P: 3.0808356
• 摩尔折射率: 112.2749 cm^3
• 极化性: 37.157322 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4