1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 563722
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N(Cc1nnc(o1)CC)CC)c(c2)OC)C
• Canonical SMILES: CCN(C(=O)Nc1cc2c(cc1OC)n(c(=O)n2C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H24N6O4/c1-6-15-20-21-16(28-15)10-24(7-2)17(25)19-11-8-12-13(9-14(11)27-5)23(4)18(26)22(12)3/h8-9H,6-7,10H2,1-5H3,(H,19,25)
• InChIKey: GYYXLVBKGFACQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• 极化性: 38.084988 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.731228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3887414
• LogD (pH = 7.4): 0.38872242
• Log P: 0.38874167
• 摩尔折射率: 104.7043 cm^3

Provided by Chembridge

• 极化表面积: 107.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.2