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

• ChemBase编号: 819921
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(CC1=CCCN(C1)Cc1ccncc1)CC)c1occc1
• Canonical SMILES: CCN(C(=O)c1ccco1)CC1=CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-2-22(19(23)18-6-4-12-24-18)15-17-5-3-11-21(14-17)13-16-7-9-20-10-8-16/h4-10,12H,2-3,11,13-15H2,1H3
• InChIKey: PYUDBBYXVHUIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67542803
• LogD (pH = 7.4): 1.0326172
• Log P: 1.5107821
• 摩尔折射率: 95.4131 cm^3
• 极化性: 35.852997 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.88
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6