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

• ChemBase编号: 577712
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(nc(nc1CCN1C(=O)COc2c1cccc2)C1CC1)c1c(cncc1)C
• Canonical SMILES: O=C1COc2c(N1CCc1nc(nn1c1ccncc1C)C1CC1)cccc2
• InChI: InChI=1S/C21H21N5O2/c1-14-12-22-10-8-16(14)26-19(23-21(24-26)15-6-7-15)9-11-25-17-4-2-3-5-18(17)28-13-20(25)27/h2-5,8,10,12,15H,6-7,9,11,13H2,1H3
• InChIKey: OOICMGKXOSNXMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5986884
• LogD (pH = 7.4): 2.1466234
• Log P: 2.5916553
• 摩尔折射率: 105.0237 cm^3
• 极化性: 40.20807 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5