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

• ChemBase编号: 647226
• 分子式: C18H24N6O4
• 平均质量: 388.42096
• 单一同位素质量: 388.18590328
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCc1nc[nH]n1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1nc[nH]n1
• InChI: InChI=1S/C18H24N6O4/c1-24-13(8-17(25)20-9-16-21-11-22-23-16)10-28-15-4-3-12(7-14(15)24)18(26)19-5-6-27-2/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H,19,26)(H,20,25)(H,21,22,23)
• InChIKey: MCPGFYCHGRDDRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.775668
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.25004196
• LogD (pH = 7.4): -0.26731178
• Log P: -0.24973789
• 摩尔折射率: 104.1573 cm^3
• 极化性: 38.349533 Å^3
• 极化表面积: 121.47 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: 6
• 质子供体: 3
• Log P: -3.28
• LOG S: -0.54
• 极化表面积: 121.47 Å^2
• 可自由旋转的化学键: 8