1-(2-ethoxyethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 782232
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1nc(on1)C)CC)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1noc(n1)C)CC
• InChI: InChI=1S/C18H23N5O4/c1-4-22(11-16-19-12(3)27-21-16)17(24)13-6-7-15-14(10-13)20-18(25)23(15)8-9-26-5-2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,20,25)
• InChIKey: JXIWEOAFMSTSTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6031955
• LogD (pH = 7.4): 1.6031938
• Log P: 1.6031957
• 摩尔折射率: 101.7033 cm^3
• 极化性: 36.746532 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 0.19
• LOG S: -2.31
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 8