2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 820218
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1cccc(c1)C)CC1CCCO1
• InChI: InChI=1S/C21H26N2O4/c1-16-6-3-7-17(12-16)13-23(14-18-8-5-11-27-18)20(24)15-22-10-4-9-19(26-2)21(22)25/h3-4,6-7,9-10,12,18H,5,8,11,13-15H2,1-2H3
• InChIKey: HBLFTVHXFIAJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-(3-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.219046
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8814174
• LogD (pH = 7.4): 1.8814174
• Log P: 1.8814174
• 摩尔折射率: 105.2693 cm^3
• 极化性: 39.740627 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7