3-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 773772
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(Cc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H19ClN4O3/c1-11(2)7-17-22-18(12-8-14(20)19(25)21-10-12)24(23-17)13-3-4-15-16(9-13)27-6-5-26-15/h3-4,8-11H,5-7H2,1-2H3,(H,21,25)
• InChIKey: PBYOCSWGMIWUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 3-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.795282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.62299
• LogD (pH = 7.4): 3.6214173
• Log P: 3.623011
• 摩尔折射率: 103.5849 cm^3
• 极化性: 39.265747 Å^3
• 极化表面积: 78.27 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: 3.73
• LOG S: -5.21
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4