4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 377014
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: N1(C(=O)COc2c1cccc2)CCc1nc(n[nH]1)C1CC1
• Canonical SMILES: O=C1COc2c(N1CCc1[nH]nc(n1)C1CC1)cccc2
• InChI: InChI=1S/C15H16N4O2/c20-14-9-21-12-4-2-1-3-11(12)19(14)8-7-13-16-15(18-17-13)10-5-6-10/h1-4,10H,5-9H2,(H,16,17,18)
• InChIKey: FDRMVWVOEVUHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]-2H-1,4-benzoxazin-3-one
• 别名: 4-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 8.656232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6380742
• LogD (pH = 7.4): 1.6156973
• Log P: 1.6384526
• 摩尔折射率: 77.4651 cm^3
• 极化性: 29.101746 Å^3
• 极化表面积: 71.11 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: 0.85
• LOG S: -2.0
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4