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

• ChemBase编号: 831338
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(nc(nc1Cc1cc2NC(=O)COc2cc1)C1CC1)c1ncccc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C19H17N5O2/c25-18-11-26-15-7-4-12(9-14(15)21-18)10-17-22-19(13-5-6-13)23-24(17)16-3-1-2-8-20-16/h1-4,7-9,13H,5-6,10-11H2,(H,21,25)
• InChIKey: HGJJWHAQIZWVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-cyclopropyl-1-(pyridin-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-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-[(3-cyclopropyl-1-pyridin-2-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: 11.600579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8085518
• LogD (pH = 7.4): 2.8086288
• Log P: 2.8086565
• 摩尔折射率: 97.7037 cm^3
• 极化性: 35.871185 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: 1.82
• LOG S: -3.28
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4