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

• ChemBase编号: 431626
• 分子式: C17H22F3N3O4
• 平均质量: 389.3694896
• 单一同位素质量: 389.15624086
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(F)(F)F)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O4/c1-23-12(8-15(24)22-10-17(18,19)20)9-27-14-4-3-11(7-13(14)23)16(25)21-5-6-26-2/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: MSWWKMCPUNZZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9259971
• LogD (pH = 7.4): 0.92378384
• Log P: 0.9260271
• 摩尔折射率: 92.6226 cm^3
• 极化性: 34.051292 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: -1.35
• LOG S: -2.2
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8