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

• ChemBase编号: 469601
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(F)F)C
• Canonical SMILES: FC(CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)F
• InChI: InChI=1S/C16H21F2N3O3/c1-20(2)16(23)10-4-5-13-12(6-10)21(3)11(9-24-13)7-15(22)19-8-14(17)18/h4-6,11,14H,7-9H2,1-3H3,(H,19,22)
• InChIKey: FDFGGIBLKYEVDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.41361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7079161
• LogD (pH = 7.4): 0.7078809
• Log P: 0.7079182
• 摩尔折射率: 85.5861 cm^3
• 极化性: 31.617887 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5