N-(2-{1-[(4-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 571948
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)NCCC2=CCCN(C2)Cc2ccc(cc2)C)occc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC=C(C1)CCNC(=O)c1ccco1
• InChI: InChI=1S/C20H24N2O2/c1-16-6-8-18(9-7-16)15-22-12-2-4-17(14-22)10-11-21-20(23)19-5-3-13-24-19/h3-9,13H,2,10-12,14-15H2,1H3,(H,21,23)
• InChIKey: AONCERDECHKADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(4-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: N-(2-{1-[(4-methylphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)furan-2-carboxamide
• 别名: N-{2-[1-(4-methylbenzyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.02584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13397525
• LogD (pH = 7.4): 1.5431653
• Log P: 2.9500532
• 摩尔折射率: 97.7209 cm^3
• 极化性: 36.678978 Å^3
• 极化表面积: 45.48 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: 3.25
• LOG S: -4.34
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6