5-{[5-(1-acetamidoethyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 705602
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(oc(cc1)CN1CC(=CCC1)C(NC(=O)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC=C(C1)C(NC(=O)C)C
• InChI: InChI=1S/C16H23N3O3/c1-11(18-12(2)20)13-5-4-8-19(9-13)10-14-6-7-15(22-14)16(21)17-3/h5-7,11H,4,8-10H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: IMNSPGXEHJWXST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.775963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0736377
• LogD (pH = 7.4): -0.54007876
• Log P: -0.29531142
• 摩尔折射率: 85.5256 cm^3
• 极化性: 32.07408 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 0.01
• LOG S: -2.75
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5