1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-methylurea

• ChemBase编号: 767714
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1c(n[nH]c1NC(=O)N(CC1Oc2c(OC1)cccc2)C)c1occc1
• Canonical SMILES: CN(C(=O)Nc1[nH]nc(n1)c1ccco1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17N5O4/c1-22(9-11-10-25-12-5-2-3-6-13(12)26-11)17(23)19-16-18-15(20-21-16)14-7-4-8-24-14/h2-8,11H,9-10H2,1H3,(H2,18,19,20,21,23)
• InChIKey: QPOFUDWDVPMNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-1-methylurea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-1-methylurea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 6.8504643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.538448
• LogD (pH = 7.4): 1.9406874
• Log P: 2.5568616
• 摩尔折射率: 104.2445 cm^3
• 极化性: 35.24549 Å^3
• 极化表面积: 105.51 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: 2
• Log P: 3.1
• LOG S: -4.44
• 极化表面积: 105.51 Å^2
• 可自由旋转的化学键: 4