methyl 1-(2-methoxyethyl)-2-oxo-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 683683
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1nc2n(n1)cccn2
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1nc2n(n1)cccn2)C(=O)OC
• InChI: InChI=1S/C18H18N6O4/c1-27-9-8-22-13-5-4-12(16(25)28-2)10-14(13)23(18(22)26)11-15-20-17-19-6-3-7-24(17)21-15/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: OTVNQUUHAAOYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-2-oxo-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-2-oxo-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-2-oxo-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.30119
• LogD (pH = 7.4): 2.3011916
• Log P: 2.3011916
• 摩尔折射率: 110.9656 cm^3
• 极化性: 37.127575 Å^3
• 极化表面积: 102.16 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: 7
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.88
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 7