3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methylurea

• ChemBase编号: 376194
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: C(=O)(Nc1c(n2cncc2)cc2c(c1)OCCO2)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1cc2OCCOc2cc1n1cncc1)C
• InChI: InChI=1S/C18H20N6O4/c1-3-16-21-22-17(28-16)10-23(2)18(25)20-12-8-14-15(27-7-6-26-14)9-13(12)24-5-4-19-11-24/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,20,25)
• InChIKey: MIHIKAQVINKJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methylurea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-methylurea
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.797282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26882792
• LogD (pH = 7.4): 0.17210388
• Log P: 0.20373967
• 摩尔折射率: 112.2297 cm^3
• 极化性: 37.97163 Å^3
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.91
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 5