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

• ChemBase编号: 625400
• 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)Cc1onc(c1)CC
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1onc(c1)CC)C(=O)OC
• InChI: InChI=1S/C18H21N3O5/c1-4-13-10-14(26-19-13)11-21-16-9-12(17(22)25-3)5-6-15(16)20(18(21)23)7-8-24-2/h5-6,9-10H,4,7-8,11H2,1-3H3
• InChIKey: LDTSUCQXDYSOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[(3-ethylisoxazol-5-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): 2.032832
• LogD (pH = 7.4): 2.0328352
• Log P: 2.0328352
• 摩尔折射率: 94.4459 cm^3
• 极化性: 35.504295 Å^3
• 极化表面积: 85.11 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: 0
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8