2-methoxy-N-[2-(quinolin-8-yloxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 853999
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C21H21N3O3/c1-26-21-16(13-15-6-2-8-17(15)24-21)20(25)23-11-12-27-18-9-3-5-14-7-4-10-22-19(14)18/h3-5,7,9-10,13H,2,6,8,11-12H2,1H3,(H,23,25)
• InChIKey: IIEVSNBXTWYSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(quinolin-8-yloxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[2-(quinolin-8-yloxy)ethyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[2-(8-quinolinyloxy)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.404387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9484751
• LogD (pH = 7.4): 2.9499624
• Log P: 2.9499817
• 摩尔折射率: 101.5838 cm^3
• 极化性: 39.99816 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.62
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6