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

• ChemBase编号: 827747
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(oc(cc1)CN1CC=C(C(N(C(=O)C)C)C)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC(=CC1)C(N(C(=O)C)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12(19(4)13(2)21)14-7-9-20(10-8-14)11-15-5-6-16(23-15)17(22)18-3/h5-7,12H,8-11H2,1-4H3,(H,18,22)
• InChIKey: HGFFTWXSGZLEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6717952
• LogD (pH = 7.4): -0.24620792
• Log P: -0.07163534
• 摩尔折射率: 90.4223 cm^3
• 极化性: 33.909954 Å^3
• 极化表面积: 65.79 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: 1
• Log P: -0.42
• LOG S: -2.48
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5