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

• ChemBase编号: 493456
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)OC)CCC(=O)N(C)C
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)CCC(=O)N(C)C)C(=O)OC
• InChI: InChI=1S/C17H23N3O5/c1-18(2)15(21)7-8-19-14-11-12(16(22)25-4)5-6-13(14)20(17(19)23)9-10-24-3/h5-6,11H,7-10H2,1-4H3
• InChIKey: IBSOJWCITWJFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(dimethylcarbamoyl)ethyl]-1-(2-methoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-[2-(dimethylcarbamoyl)ethyl]-1-(2-methoxyethyl)-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-[3-(dimethylamino)-3-oxopropyl]-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): 0.5473152
• LogD (pH = 7.4): 0.5473152
• Log P: 0.5473152
• 摩尔折射率: 91.695 cm^3
• 极化性: 34.89412 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.51
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 8