3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 378823
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(c2c(cc(NC(=O)N(Cc3nnc(o3)CC)C)cc2)C)C(=O)CCC1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc(c(c1)C)N1CCCC1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-4-15-20-21-16(26-15)11-22(3)18(25)19-13-7-8-14(12(2)10-13)23-9-5-6-17(23)24/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,25)
• InChIKey: PUCUVPQKMUICGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.52932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7696434
• LogD (pH = 7.4): 0.7696431
• Log P: 0.7696434
• 摩尔折射率: 99.2393 cm^3
• 极化性: 36.149063 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5