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

• ChemBase编号: 555159
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1ccco1
• InChI: InChI=1S/C19H24N2O3/c1-2-3-10-21(13-15-8-6-11-24-15)19(23)16-12-14-7-4-5-9-17(14)20-18(16)22/h6,8,11-12H,2-5,7,9-10,13H2,1H3,(H,20,22)
• InChIKey: RDTUQNTVTTZHNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963358
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3019307
• LogD (pH = 7.4): 2.3018272
• Log P: 2.3019323
• 摩尔折射率: 94.0362 cm^3
• 极化性: 35.296276 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.08
• 极化表面积: 66.31 Å^2
• 可自由旋转的化学键: 6