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

• ChemBase编号: 706158
• 分子式: C17H23F2N3O4
• 平均质量: 371.3790264
• 单一同位素质量: 371.16566267
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(F)F)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(F)F
• InChI: InChI=1S/C17H23F2N3O4/c1-22-12(8-16(23)21-9-15(18)19)10-26-14-4-3-11(7-13(14)22)17(24)20-5-6-25-2/h3-4,7,12,15H,5-6,8-10H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: WTLCYJUBQOLCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-difluoroethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2,2-difluoroethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2,2-difluoroethyl)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: 11.471777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4372645
• LogD (pH = 7.4): 0.43723398
• Log P: 0.43726662
• 摩尔折射率: 91.7329 cm^3
• 极化性: 34.1927 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: -2.12
• LOG S: -1.41
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8