N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 410791
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)N1CC=C(CC1)C)cc2)C)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C17H21N3O3/c1-11-6-8-20(9-7-11)17(22)18-13-4-5-15-14(10-13)19(3)16(21)12(2)23-15/h4-6,10,12H,7-9H2,1-3H3,(H,18,22)
• InChIKey: RPBNTKWJGVODKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.653562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4266744
• LogD (pH = 7.4): 1.4266742
• Log P: 1.4266744
• 摩尔折射率: 89.1546 cm^3
• 极化性: 33.10639 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: 2.07
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1