N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase编号: 837447
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(CC(=O)N(CCc2nc(on2)C2CC2)C)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C18H20N4O4/c1-21(9-8-15-19-18(26-20-15)12-6-7-12)16(23)10-22-13-4-2-3-5-14(13)25-11-17(22)24/h2-5,12H,6-11H2,1H3
• InChIKey: SLETWYVNWMPNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.307503
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9979602
• LogD (pH = 7.4): 0.9979602
• Log P: 0.9979602
• 摩尔折射率: 92.9199 cm^3
• 极化性: 35.08388 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.12
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6