N-(furan-2-ylmethyl)-6-methoxy-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 652828
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C22H21N3O4/c1-28-16-7-8-20-18(11-16)19(12-21(26)24-20)22(27)25(14-17-6-4-10-29-17)13-15-5-2-3-9-23-15/h2-11,19H,12-14H2,1H3,(H,24,26)
• InChIKey: NUWOBLMAOMCTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-6-methoxy-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-6-methoxy-2-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(2-furylmethyl)-6-methoxy-2-oxo-N-(2-pyridinylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5774236
• LogD (pH = 7.4): 1.5948665
• Log P: 1.595094
• 摩尔折射率: 107.4416 cm^3
• 极化性: 40.734726 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.224317

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -1.76
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6