N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 718631
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)Cc2cc3NC(=O)COc3cc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C21H25N5O3/c1-25-7-9-26(10-8-25)21-16(3-2-6-22-21)13-23-19(27)12-15-4-5-18-17(11-15)24-20(28)14-29-18/h2-6,11H,7-10,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: GOEXPSODPIWKJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.593883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1299651
• LogD (pH = 7.4): 0.5563311
• Log P: 0.8655173
• 摩尔折射率: 112.0995 cm^3
• 极化性: 41.738075 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.79
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5