1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 772273
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: c1(nc[nH]n1)NC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1n[nH]cn1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C13H15N5O3/c19-13(17-12-15-8-16-18-12)14-6-5-9-7-20-10-3-1-2-4-11(10)21-9/h1-4,8-9H,5-7H2,(H3,14,15,16,17,18,19)
• InChIKey: QWCPBIFHIHCYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-(1H-1,2,4-triazol-3-yl)urea
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-1H-1,2,4-triazol-3-ylurea

理论计算性质

JChem

• Acid pKa: 8.837157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.83192146
• LogD (pH = 7.4): 0.8168514
• Log P: 0.8321173
• 摩尔折射率: 76.8839 cm^3
• 极化性: 28.110268 Å^3
• 极化表面积: 101.16 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: 3
• Log P: 2.01
• LOG S: -3.03
• 极化表面积: 101.16 Å^2
• 可自由旋转的化学键: 4