2-(4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-2-methoxyphenoxy)acetamide

• ChemBase编号: 838822
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1cc(c(OCC(=O)N)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-26-18-8-13(6-7-17(18)27-12-19(21)25)9-24-10-14(11-24)20-22-15-4-2-3-5-16(15)23-20/h2-8,14H,9-12H2,1H3,(H2,21,25)(H,22,23)
• InChIKey: NTYOPXLWNCGPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-2-methoxyphenoxy)acetamide
• IUPAC传统名: 2-(4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-2-methoxyphenoxy)acetamide
• 别名: 2-(4-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl}-2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.152801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78431106
• LogD (pH = 7.4): 0.98818
• Log P: 1.3720434
• 摩尔折射率: 101.0713 cm^3
• 极化性: 40.403122 Å^3
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 93.47 Å^2
• 可自由旋转的化学键: 7