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

• ChemBase编号: 775925
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c(nccc1)O)C
• Canonical SMILES: O=C(Nc1cccnc1O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H22N4O4/c1-22(2)19(26)12-6-7-16-15(9-12)23(3)13(11-27-16)10-17(24)21-14-5-4-8-20-18(14)25/h4-9,13H,10-11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: TWCBQBKRYSVWFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.564356
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3322762
• LogD (pH = 7.4): 1.3320771
• Log P: 1.3323706
• 摩尔折射率: 102.7216 cm^3
• 极化性: 37.68958 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4