2-(4-fluorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)morpholine-4-carboxamide

• ChemBase编号: 859494
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: N1(c2cc(NC(=O)N3CC(c4ccc(cc4)F)OCC3)ccc2OCC1=O)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H20FN3O4/c1-23-16-10-15(6-7-17(16)28-12-19(23)25)22-20(26)24-8-9-27-18(11-24)13-2-4-14(21)5-3-13/h2-7,10,18H,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: MLFNNGHPZULANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)morpholine-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)morpholine-4-carboxamide
• 别名: 2-(4-fluorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.660004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6786387
• LogD (pH = 7.4): 1.6786385
• Log P: 1.6786387
• 摩尔折射率: 100.8478 cm^3
• 极化性: 37.831608 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.53
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2