N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide

• ChemBase编号: 454878
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(C1)(C)C)(CN(C(=O)Cn1c(=O)c(ccc1)OC)C)c1ccccc1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-20(2)14-21(20,16-9-6-5-7-10-16)15-22(3)18(24)13-23-12-8-11-17(26-4)19(23)25/h5-12H,13-15H2,1-4H3
• InChIKey: FAVJIRFDZXCIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-methylacetamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.316406
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.104382
• LogD (pH = 7.4): 2.104382
• Log P: 2.104382
• 摩尔折射率: 102.8196 cm^3
• 极化性: 39.11814 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6