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

• ChemBase编号: 578838
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc2OCCOc2cc1C)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H22N4O4/c1-4-15-19-20-16(25-15)10-21(5-2)17(22)18-12-9-14-13(8-11(12)3)23-6-7-24-14/h8-9H,4-7,10H2,1-3H3,(H,18,22)
• InChIKey: HWBRRMFVGOPSDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.656003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3108045
• LogD (pH = 7.4): 1.3108042
• Log P: 1.3108045
• 摩尔折射率: 94.0711 cm^3
• 极化性: 34.486916 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.68
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5