5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 519385
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C20H21N3O2/c1-3-14-6-4-5-7-19(14)25-16-11-23(12-16)20(24)15-8-9-18-17(10-15)21-13-22(18)2/h4-10,13,16H,3,11-12H2,1-2H3
• InChIKey: YUFFNZIDMILCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1,3-benzodiazole
• 别名: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2009926
• LogD (pH = 7.4): 3.2704704
• Log P: 3.2714543
• 摩尔折射率: 96.6326 cm^3
• 极化性: 37.919094 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4