3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 750484
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCCc1nc(no1)COC)C
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H20N6O4/c1-21-11-5-4-10(8-12(11)22(2)16(21)24)18-15(23)17-7-6-14-19-13(9-25-3)20-26-14/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,23)
• InChIKey: NYCGNQRIKOCTHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.399965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.232812
• LogD (pH = 7.4): 1.2328116
• Log P: 1.232812
• 摩尔折射率: 94.9959 cm^3
• 极化性: 34.521797 Å^3
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.16
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 6