2-oxo-N-[2-(quinolin-8-yloxy)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 559255
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C21H21N3O3/c25-20(16-13-15-5-1-2-8-17(15)24-21(16)26)23-11-12-27-18-9-3-6-14-7-4-10-22-19(14)18/h3-4,6-7,9-10,13H,1-2,5,8,11-12H2,(H,23,25)(H,24,26)
• InChIKey: CCVKHACVDVELJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(quinolin-8-yloxy)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(quinolin-8-yloxy)ethyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-[2-(quinolin-8-yloxy)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7703794
• LogD (pH = 7.4): 1.7712249
• Log P: 1.7713418
• 摩尔折射率: 102.7359 cm^3
• 极化性: 40.197876 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5