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

• ChemBase编号: 381181
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: n1n(c(nc1C(C)C)CCn1c(=O)[nH]c(=O)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(c1nn(c(n1)CCn1ccc(=O)[nH]c1=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H21N5O4/c1-12(2)18-20-16(5-7-23-8-6-17(25)21-19(23)26)24(22-18)13-3-4-14-15(11-13)28-10-9-27-14/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3,(H,21,25,26)
• InChIKey: BKCFRQBVMWWSDU-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-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-isopropyl-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.219443
• LogD (pH = 7.4): 2.2176232
• Log P: 2.2194898
• 摩尔折射率: 101.824 cm^3
• 极化性: 38.82013 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.762108
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 1.39
• LOG S: -3.18
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6