N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 419310
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1c2c(OCC1=O)ccc(c2)CC(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C17H23N3O4/c1-20-6-7-23-13(10-20)4-5-18-16(21)9-12-2-3-15-14(8-12)19-17(22)11-24-15/h2-3,8,13H,4-7,9-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: DEOYZGKCYBPYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.593937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.964936
• LogD (pH = 7.4): -0.48027995
• Log P: -0.27103344
• 摩尔折射率: 90.4808 cm^3
• 极化性: 34.46145 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -1.81
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5