N-[3-(2-methoxyacetamido)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 839036
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C16H21N3O3/c1-12-6-8-19(9-7-12)16(21)18-14-5-3-4-13(10-14)17-15(20)11-22-2/h3-6,10H,7-9,11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: KEMMPCPPETVQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyacetamido)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-[3-(2-methoxyacetamido)phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-{3-[(methoxyacetyl)amino]phenyl}-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.611061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2760648
• LogD (pH = 7.4): 1.2760623
• Log P: 1.2760648
• 摩尔折射率: 88.0941 cm^3
• 极化性: 32.007977 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4