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

• ChemBase编号: 496430
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1n(c(nc1C1CC1)CCn1c(=O)cccc1C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1cccc(=O)n1CCc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C21H22N4O3/c1-14-3-2-4-20(26)24(14)10-9-19-22-21(15-5-6-15)23-25(19)16-7-8-17-18(13-16)28-12-11-27-17/h2-4,7-8,13,15H,5-6,9-12H2,1H3
• InChIKey: SWEQXPIWSGHIIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.694403
• LogD (pH = 7.4): 2.694425
• Log P: 2.6944253
• 摩尔折射率: 107.9169 cm^3
• 极化性: 40.27808 Å^3
• 极化表面积: 69.48 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: 2.52
• LOG S: -4.11
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5