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

• ChemBase编号: 419809
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(nc(n1)C)CCn1c(=O)nc(cc1C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)CCn1c(C)cc(nc1=O)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21N5O3/c1-12-10-13(2)23(19(25)20-12)7-6-18-21-14(3)22-24(18)15-4-5-16-17(11-15)27-9-8-26-16/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: FBNNYILGNCKEON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7390364
• LogD (pH = 7.4): 1.7390691
• Log P: 1.7390695
• 摩尔折射率: 102.0277 cm^3
• 极化性: 38.30637 Å^3
• 极化表面积: 81.84 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: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.15
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4