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

• ChemBase编号: 419399
• 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(Cc1nnc(o1)CC)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1nnc(o1)CC)C
• InChI: InChI=1S/C18H23N5O4/c1-4-15-20-21-16(27-15)11-22(3)17(24)12-6-7-14-13(10-12)19-18(25)23(14)8-9-26-5-2/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,19,25)
• InChIKey: CAUOKUZOJXWJHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4009134
• LogD (pH = 7.4): 0.40091163
• Log P: 0.40091348
• 摩尔折射率: 101.7074 cm^3
• 极化性: 36.746223 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: -2.95
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 8