N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide

• ChemBase编号: 649626
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N5O3/c1-12(2)17-20-15(21-26-17)8-10-22(3)16(24)9-11-23-14-7-5-4-6-13(14)19-18(23)25/h4-7,12H,8-11H2,1-3H3,(H,19,25)
• InChIKey: ULEROVDWUORRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.913384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5444796
• LogD (pH = 7.4): 2.5444784
• Log P: 2.5444796
• 摩尔折射率: 98.5912 cm^3
• 极化性: 36.223797 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.61
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 7