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

• ChemBase编号: 430464
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(=O)n(c2c(n1CCOC)ccc(c2)C(=O)OC)CCn1cnnc1
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)CCn1cnnc1)C(=O)OC
• InChI: InChI=1S/C16H19N5O4/c1-24-8-7-21-13-4-3-12(15(22)25-2)9-14(13)20(16(21)23)6-5-19-10-17-18-11-19/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: YSWUJUMHCKDCNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-2-oxo-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-2-oxo-3-[2-(1,2,4-triazol-4-yl)ethyl]-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-2-oxo-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-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): 0.1381129
• LogD (pH = 7.4): 0.13838144
• Log P: 0.13838486
• 摩尔折射率: 91.4521 cm^3
• 极化性: 33.71087 Å^3
• 极化表面积: 89.79 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: 0.78
• LOG S: -2.38
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 8