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

• ChemBase编号: 558934
• 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)Nc1cnc(cc1)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H26N4O4/c1-14-4-6-16(12-23-14)24-20(26)11-17-13-29-19-7-5-15(10-18(19)25(17)2)21(27)22-8-9-28-3/h4-7,10,12,17H,8-9,11,13H2,1-3H3,(H,22,27)(H,24,26)
• InChIKey: TVQSJSUBQQCLTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7875288
• LogD (pH = 7.4): 0.90052855
• Log P: 0.90219706
• 摩尔折射率: 111.1655 cm^3
• 极化性: 41.36371 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