1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(3-methoxyphenoxy)azetidine

• ChemBase编号: 512092
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(OC)ccc2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H22N2O4/c1-24-14-6-4-7-15(10-14)26-16-11-22(12-16)20(23)17-9-13-5-3-8-18(13)21-19(17)25-2/h4,6-7,9-10,16H,3,5,8,11-12H2,1-2H3
• InChIKey: OSWPYFAHDOHYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(3-methoxyphenoxy)azetidine
• IUPAC传统名: 1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(3-methoxyphenoxy)azetidine
• 别名: 2-methoxy-3-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7460437
• LogD (pH = 7.4): 2.7465672
• Log P: 2.7465742
• 摩尔折射率: 96.7236 cm^3
• 极化性: 37.03289 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.86
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5