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

• ChemBase编号: 854341
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)Nc1c(nccc1)O)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)Nc1cccnc1O
• InChI: InChI=1S/C20H24N4O5/c1-24-14(11-18(25)23-15-4-3-7-21-20(15)27)12-29-17-6-5-13(10-16(17)24)19(26)22-8-9-28-2/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)
• InChIKey: BNCQTHLGJYMYJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.564343
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0616245
• LogD (pH = 7.4): 1.0614256
• Log P: 1.0617191
• 摩尔折射率: 108.8684 cm^3
• 极化性: 40.24869 Å^3
• 极化表面积: 113.02 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: 6
• 质子供体: 3
• Log P: -2.34
• LOG S: -1.43
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 7