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

• ChemBase编号: 713285
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(O)(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(O)(C)C
• InChI: InChI=1S/C19H29N3O5/c1-19(2,25)12-21-17(23)10-14-11-27-16-6-5-13(9-15(16)22(14)3)18(24)20-7-8-26-4/h5-6,9,14,25H,7-8,10-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: HKXZYANHXQTPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxy-2-methylpropyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-hydroxy-2-methylpropyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-hydroxy-2-methylpropyl)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: 14.639196
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.022021206
• LogD (pH = 7.4): -0.022019481
• Log P: -0.022019435
• 摩尔折射率: 102.5218 cm^3
• 极化性: 38.928665 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.53
• LOG S: -1.12
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8