N-methyl-N-(oxan-2-ylmethyl)-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide

• ChemBase编号: 404497
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(CC(=O)N(CC2OCCCC2)C)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C18H24N2O3/c1-19(12-15-7-4-5-11-23-15)18(22)13-20-16-8-3-2-6-14(16)9-10-17(20)21/h2-3,6,8,15H,4-5,7,9-13H2,1H3
• InChIKey: YHWPUHKEAWOXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-2-(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
• 别名: N-methyl-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.292877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3622354
• LogD (pH = 7.4): 1.3622354
• Log P: 1.3622354
• 摩尔折射率: 87.8577 cm^3
• 极化性: 34.069992 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: 1.51
• LOG S: -2.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4