N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 538120
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H24N2O3/c1-14-11-18(22)16-8-3-4-9-17(16)21(14)13-19(23)20(2)12-15-7-5-6-10-24-15/h3-4,8-9,11,15H,5-7,10,12-13H2,1-2H3
• InChIKey: PTCUOSRSPRSENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)-N-(oxan-2-ylmethyl)acetamide
• 别名: N-methyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.980043
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9694844
• LogD (pH = 7.4): 1.9694855
• Log P: 1.9694855
• 摩尔折射率: 95.6285 cm^3
• 极化性: 35.659 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.57
• LOG S: -2.94
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4