3-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 778671
• 分子式: C16H22N6O4
• 平均质量: 362.38368
• 单一同位素质量: 362.17025321
• SMILES: c1(C(=O)N2CC(c3n(nnn3)CCOC)OCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C16H22N6O4/c1-10-8-12(15(23)17-11(10)2)16(24)21-4-7-26-13(9-21)14-18-19-20-22(14)5-6-25-3/h8,13H,4-7,9H2,1-3H3,(H,17,23)
• InChIKey: IMFHMGKATNZMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine-4-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}carbonyl)-5,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.002565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1864673
• LogD (pH = 7.4): -1.1865618
• Log P: -1.1864657
• 摩尔折射率: 107.1158 cm^3
• 极化性: 34.943714 Å^3
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.7
• 极化表面积: 115.23 Å^2
• 可自由旋转的化学键: 5