2-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 850697
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1c(cc(c(c1)OC)OC)Cl
• Canonical SMILES: COc1cc(CN2CC(C2)c2nc3c([nH]2)cccc3)c(cc1OC)Cl
• InChI: InChI=1S/C19H20ClN3O2/c1-24-17-7-12(14(20)8-18(17)25-2)9-23-10-13(11-23)19-21-15-5-3-4-6-16(15)22-19/h3-8,13H,9-11H2,1-2H3,(H,21,22)
• InChIKey: DRGVKVLHYWZZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-[1-(2-chloro-4,5-dimethoxybenzyl)azetidin-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.153218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7949063
• LogD (pH = 7.4): 3.1900544
• Log P: 3.3050475
• 摩尔折射率: 97.9693 cm^3
• 极化性: 39.21734 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.78
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5