5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 599070
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1n(ncn1)c1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cn1c(=O)[nH]cc(c1=O)Cc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15N5O4/c1-20-15(22)10(8-17-16(20)23)6-14-18-9-19-21(14)11-2-3-12-13(7-11)25-5-4-24-12/h2-3,7-9H,4-6H2,1H3,(H,17,23)
• InChIKey: JNYCFLUADQGMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.646286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1203151
• LogD (pH = 7.4): 0.120106265
• Log P: 0.12035011
• 摩尔折射率: 87.8377 cm^3
• 极化性: 33.40278 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3