3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 649829
• 分子式: C18H19N5O4S
• 平均质量: 401.43956
• 单一同位素质量: 401.11577511
• SMILES: n1c(oc(n1)CCC(=O)NCCSc1n(ccn1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc2c(c1)OCO2)NCCSc1nccn1C
• InChI: InChI=1S/C18H19N5O4S/c1-23-8-6-20-18(23)28-9-7-19-15(24)4-5-16-21-22-17(27-16)12-2-3-13-14(10-12)26-11-25-13/h2-3,6,8,10H,4-5,7,9,11H2,1H3,(H,19,24)
• InChIKey: UBNUOVKKWCHZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.778942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.74941814
• LogD (pH = 7.4): 0.92417234
• Log P: 0.9270588
• 摩尔折射率: 114.2809 cm^3
• 极化性: 39.902687 Å^3
• 极化表面积: 104.3 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: 8
• 质子供体: 1
• Log P: 0.02
• LOG S: -4.56
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 8