methyl 2-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamido)acetate

• ChemBase编号: 696933
• 分子式: C19H22ClN3O4
• 平均质量: 391.84868
• 单一同位素质量: 391.12988388
• SMILES: c1(nnc(o1)CCC(=O)N(CC(=O)OC)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COC(=O)CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H22ClN3O4/c1-23(12-17(25)26-2)16(24)9-8-15-21-22-18(27-15)19(10-3-11-19)13-4-6-14(20)7-5-13/h4-7H,3,8-12H2,1-2H3
• InChIKey: GOCLZUZYXSRZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamido)acetate
• IUPAC传统名: methyl 2-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamido)acetate
• 别名: methyl N-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8081925
• LogD (pH = 7.4): 1.8081925
• Log P: 1.8081925
• 摩尔折射率: 111.123 cm^3
• 极化性: 38.412407 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -4.62
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7