1-(3-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 359745
• 分子式: C17H24N6O4
• 平均质量: 376.41026
• 单一同位素质量: 376.18590328
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)CCn2c(=O)cccc2C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H24N6O4/c1-13-4-3-5-16(25)22(13)7-6-15(24)21-8-11-27-14(12-21)17-18-19-20-23(17)9-10-26-2/h3-5,14H,6-12H2,1-2H3
• InChIKey: GVQGPFFOGLVSHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-3-oxopropyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}-3-oxopropyl)-6-methylpyridin-2-one
• 别名: 1-(3-{2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}-3-oxopropyl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0783981
• LogD (pH = 7.4): -1.078398
• Log P: -1.078398
• 摩尔折射率: 112.4402 cm^3
• 极化性: 36.768456 Å^3
• 极化表面积: 102.68 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: 7
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.67
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7