methyl 2-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 783639
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2nc(co2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-21-14-7-4-3-6-12(14)20-17(21)15-8-5-9-22(15)10-16-19-13(11-25-16)18(23)24-2/h3-4,6-7,11,15H,5,8-10H2,1-2H3
• InChIKey: GPOZGMOFGVSJKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7977754
• LogD (pH = 7.4): 2.2347357
• Log P: 2.0443554
• 摩尔折射率: 91.3235 cm^3
• 极化性: 36.412056 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.47
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5