methyl 1-(2-methoxyethyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 344583
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1ncccn1
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1ncccn1)C(=O)OC
• InChI: InChI=1S/C17H18N4O4/c1-24-9-8-20-13-5-4-12(16(22)25-2)10-14(13)21(17(20)23)11-15-18-6-3-7-19-15/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: ZPFYNTFKZFMZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-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): 1.9538752
• LogD (pH = 7.4): 1.9538804
• Log P: 1.9538804
• 摩尔折射率: 90.083 cm^3
• 极化性: 34.10371 Å^3
• 极化表面积: 84.86 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: 1.42
• LOG S: -2.91
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 7