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

• ChemBase编号: 363932
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(c2c(cc(NC(=O)NCCc3nc(no3)COC)cc2)C)C(=O)CCC1
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C18H23N5O4/c1-12-10-13(5-6-14(12)23-9-3-4-17(23)24)20-18(25)19-8-7-16-21-15(11-26-2)22-27-16/h5-6,10H,3-4,7-9,11H2,1-2H3,(H2,19,20,25)
• InChIKey: RIHMRMDVRLIPNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3059313
• LogD (pH = 7.4): 1.3059311
• Log P: 1.3059313
• 摩尔折射率: 100.7427 cm^3
• 极化性: 36.955177 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7