2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 843485
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NCc1oncc1)C
• Canonical SMILES: CN1C(COc2c1cc(cc2)C(=O)N1CCOCC1)CC(=O)NCc1ccno1
• InChI: InChI=1S/C20H24N4O5/c1-23-15(11-19(25)21-12-16-4-5-22-29-16)13-28-18-3-2-14(10-17(18)23)20(26)24-6-8-27-9-7-24/h2-5,10,15H,6-9,11-13H2,1H3,(H,21,25)
• InChIKey: GWMUWBNIDYVWBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: N-(isoxazol-5-ylmethyl)-2-[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.019366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.03209972
• LogD (pH = 7.4): 0.0321007
• Log P: 0.032101646
• 摩尔折射率: 106.0323 cm^3
• 极化性: 39.517445 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.98
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5