N-(furan-2-ylmethyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 416785
• 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)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O3/c25-20-18(12-15-6-1-2-9-19(15)23-20)21(26)24(14-17-8-5-11-27-17)13-16-7-3-4-10-22-16/h3-5,7-8,10-12H,1-2,6,9,13-14H2,(H,23,25)
• InChIKey: JRSCMSUFKBGCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-oxo-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-(2-furylmethyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5486465
• LogD (pH = 7.4): 1.5659736
• Log P: 1.566306
• 摩尔折射率: 102.0961 cm^3
• 极化性: 38.46648 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 1.59
• LOG S: -1.91
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5