methyl 1-(2-methoxyethyl)-2-oxo-3-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 788408
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1oc(nn1)C(C)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1nnc(o1)C(C)C)C(=O)OC
• InChI: InChI=1S/C18H22N4O5/c1-11(2)16-20-19-15(27-16)10-22-14-9-12(17(23)26-4)5-6-13(14)21(18(22)24)7-8-25-3/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: FUQGPMAODXWSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-2-oxo-3-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3375757
• LogD (pH = 7.4): 1.3375758
• Log P: 1.3375758
• 摩尔折射率: 97.8027 cm^3
• 极化性: 36.504932 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.74
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8