2-[3-(2-methylphenoxy)azetidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 712063
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C19H21N3O2/c1-12-5-2-3-8-17(12)24-14-10-22(11-14)19-15(18(20)23)9-13-6-4-7-16(13)21-19/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3,(H2,20,23)
• InChIKey: WLQJJDDGQDCEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylphenoxy)azetidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(2-methylphenoxy)azetidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(2-methylphenoxy)-1-azetidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.050956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6597948
• LogD (pH = 7.4): 3.2206867
• Log P: 3.2360296
• 摩尔折射率: 93.4736 cm^3
• 极化性: 34.878067 Å^3
• 极化表面积: 68.45 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: 2.68
• LOG S: -3.85
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4