methyl 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 597117
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1c(onc1C)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1c(C)noc1C)C(=O)OC
• InChI: InChI=1S/C18H21N3O5/c1-11-14(12(2)26-19-11)10-21-16-9-13(17(22)25-4)5-6-15(16)20(18(21)23)7-8-24-3/h5-6,9H,7-8,10H2,1-4H3
• InChIKey: WDRSHADOXSMSHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(3,5-dimethylisoxazol-4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6118174
• LogD (pH = 7.4): 1.6118591
• Log P: 1.6118596
• 摩尔折射率: 95.0912 cm^3
• 极化性: 35.430355 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7