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

• ChemBase编号: 828569
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(cc(oc1CC)C(=O)N)CN1CC(=CCC1)CN(C(=O)C)C
• Canonical SMILES: CCc1oc(cc1CN1CCC=C(C1)CN(C(=O)C)C)C(=O)N
• InChI: InChI=1S/C17H25N3O3/c1-4-15-14(8-16(23-15)17(18)22)11-20-7-5-6-13(10-20)9-19(3)12(2)21/h6,8H,4-5,7,9-11H2,1-3H3,(H2,18,22)
• InChIKey: UWZQWBMNWBKIJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8303996
• LogD (pH = 7.4): -0.22434853
• Log P: 0.09019616
• 摩尔折射率: 90.903 cm^3
• 极化性: 33.834583 Å^3
• 极化表面积: 79.78 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: 1
• Log P: 0.82
• LOG S: -2.23
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6