6-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 549156
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nc(nc1Cc1cc2NC(=O)COc2cc1)C(C)C)c1c(cncc1)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)Cc1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C20H21N5O2/c1-12(2)20-23-18(25(24-20)16-6-7-21-10-13(16)3)9-14-4-5-17-15(8-14)22-19(26)11-27-17/h4-8,10,12H,9,11H2,1-3H3,(H,22,26)
• InChIKey: DICNOKPEWLGGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.600705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1572378
• LogD (pH = 7.4): 2.6796012
• Log P: 3.1525226
• 摩尔折射率: 104.2336 cm^3
• 极化性: 39.0126 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4