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

• ChemBase编号: 608615
• 分子式: C17H24FN3O4
• 平均质量: 353.3885632
• 单一同位素质量: 353.17508448
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCCF)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCF
• InChI: InChI=1S/C17H24FN3O4/c1-21-13(10-16(22)19-6-5-18)11-25-15-4-3-12(9-14(15)21)17(23)20-7-8-24-2/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: CBAPEEPQMOLXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-fluoroethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(2-fluoroethyl)carbamoyl]methyl}-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(2-fluoroethyl)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: 14.299618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17191891
• LogD (pH = 7.4): 0.17192058
• Log P: 0.17192064
• 摩尔折射率: 91.7727 cm^3
• 极化性: 34.37641 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: -2.31
• LOG S: -1.11
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8