2-[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-[(2-methoxyphenyl)methyl]formamido]acetic acid

• ChemBase编号: 783047
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cc(C)c([nH]c1=O)C)CC(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-11-8-14(17(23)19-12(11)2)18(24)20(10-16(21)22)9-13-6-4-5-7-15(13)25-3/h4-8H,9-10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: TWPQQFAIWLIBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)-N-[(2-methoxyphenyl)methyl]formamido]acetic acid
• IUPAC传统名: [1-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-N-[(2-methoxyphenyl)methyl]formamido]acetic acid
• 别名: N-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N-(2-methoxybenzyl)glycine

理论计算性质

JChem

• Acid pKa: 3.8019066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9656279
• LogD (pH = 7.4): -2.5268712
• Log P: 0.73473364
• 摩尔折射率: 92.9967 cm^3
• 极化性: 34.866596 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 6