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

• ChemBase编号: 858458
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H21N3O2/c1-3-14-5-4-6-16(9-14)25-17-11-23(12-17)20(24)15-7-8-18-19(10-15)22-13(2)21-18/h4-10,17H,3,11-12H2,1-2H3,(H,21,22)
• InChIKey: ZSRXDKHFXIBCTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.201611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.890207
• LogD (pH = 7.4): 3.1657236
• Log P: 3.170843
• 摩尔折射率: 96.1766 cm^3
• 极化性: 37.91924 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4