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

• ChemBase编号: 694224
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N5O4/c1-24-9-7-15-19-13(20-25-15)10-17-14(22)6-8-21-12-5-3-2-4-11(12)18-16(21)23/h2-5H,6-10H2,1H3,(H,17,22)(H,18,23)
• InChIKey: QQBGTGSDPXFZMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.400782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8936914
• LogD (pH = 7.4): 0.8936875
• Log P: 0.8936915
• 摩尔折射率: 90.9465 cm^3
• 极化性: 33.30169 Å^3
• 极化表面积: 109.59 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: 2
• Log P: -0.4
• LOG S: -2.69
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 8