N-(2-methoxyethyl)-4-methyl-3-{[(5-methylpyridin-3-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 473619
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)Nc1cc(cnc1)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C21H26N4O4/c1-14-8-16(12-22-11-14)24-20(26)10-17-13-29-19-5-4-15(9-18(19)25(17)2)21(27)23-6-7-28-3/h4-5,8-9,11-12,17H,6-7,10,13H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: AMEHANSCCQTIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-methyl-3-{[(5-methylpyridin-3-yl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-3-{[(5-methylpyridin-3-yl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-3-{2-[(5-methylpyridin-3-yl)amino]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.66193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.202637
• LogD (pH = 7.4): 1.2830899
• Log P: 1.2842482
• 摩尔折射率: 111.6152 cm^3
• 极化性: 41.363865 Å^3
• 极化表面积: 92.79 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: 2
• Log P: -0.88
• LOG S: -2.66
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7