N-(cyclobutylmethyl)-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 504434
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CC1OCCC1)CC1CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C18H26N2O4/c1-23-16-8-3-9-19(18(16)22)13-17(21)20(11-14-5-2-6-14)12-15-7-4-10-24-15/h3,8-9,14-15H,2,4-7,10-13H2,1H3
• InChIKey: PCMDEZQHHKSEMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.26331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8686688
• LogD (pH = 7.4): 0.8686688
• Log P: 0.8686688
• 摩尔折射率: 92.1585 cm^3
• 极化性: 35.0454 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: 0.63
• LOG S: -2.18
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7