2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 864971
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(n(cnn1)CCC)CN(C(=O)Cn1c(=O)c(ccc1)OC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)Cn1cccc(c1=O)OC)C
• InChI: InChI=1S/C15H21N5O3/c1-4-7-20-11-16-17-13(20)9-18(2)14(21)10-19-8-5-6-12(23-3)15(19)22/h5-6,8,11H,4,7,9-10H2,1-3H3
• InChIKey: SJNHRXIFACKVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.248688
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.95345986
• LogD (pH = 7.4): -0.95334333
• Log P: -0.95334184
• 摩尔折射率: 88.6407 cm^3
• 极化性: 32.08644 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.16
• LOG S: -2.7
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7