methyl 1-methyl-2-[3-(pyridin-3-yl)azetidin-1-yl]-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 842798
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1CC(C1)c1cnccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H18N4O2/c1-21-16-6-5-12(17(23)24-2)8-15(16)20-18(21)22-10-14(11-22)13-4-3-7-19-9-13/h3-9,14H,10-11H2,1-2H3
• InChIKey: AHLYAZSCQPPQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-2-[3-(pyridin-3-yl)azetidin-1-yl]-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-methyl-2-[3-(pyridin-3-yl)azetidin-1-yl]-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-methyl-2-[3-(3-pyridinyl)-1-azetidinyl]-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): 2.2794144
• LogD (pH = 7.4): 2.5582042
• Log P: 2.5628407
• 摩尔折射率: 91.0433 cm^3
• 极化性: 35.37293 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.14
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4