4-methyl-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 508642
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N1CC=C(CC1)C)c2)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C15H17N3O3/c1-10-5-7-18(8-6-10)14(19)16-11-3-4-13-12(9-11)17(2)15(20)21-13/h3-5,9H,6-8H2,1-2H3,(H,16,19)
• InChIKey: IJQRJPWPJUZNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: 4-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: 4-methyl-N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.379748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4349228
• LogD (pH = 7.4): 1.4349225
• Log P: 1.4349228
• 摩尔折射率: 80.0998 cm^3
• 极化性: 29.428543 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.65
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 1