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

• ChemBase编号: 727631
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)CC(C(=O)N(Cc2occc2)Cc2ncccc2)c2c1cccc2)C
• Canonical SMILES: O=C1CC(C(=O)N(Cc2ccco2)Cc2ccccn2)c2c(N1C)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-24-20-10-3-2-9-18(20)19(13-21(24)26)22(27)25(15-17-8-6-12-28-17)14-16-7-4-5-11-23-16/h2-12,19H,13-15H2,1H3
• InChIKey: IAKGZKJKCNQIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroquinoline-4-carboxamide
• 别名: N-(2-furylmethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 17.77913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5991609
• LogD (pH = 7.4): 1.616604
• Log P: 1.6168313
• 摩尔折射率: 104.0943 cm^3
• 极化性: 40.043377 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.59
• LOG S: -2.0
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5