N-methyl-3-[2-({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 507641
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: C1(=O)N(CCNC(=O)Nc2c(CCC(=O)NC)cccc2)CCCO1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H24N4O4/c1-18-15(22)8-7-13-5-2-3-6-14(13)20-16(23)19-9-11-21-10-4-12-25-17(21)24/h2-3,5-6H,4,7-12H2,1H3,(H,18,22)(H2,19,20,23)
• InChIKey: GNKMKUGMYPAUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[2-({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-{2-[({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.282096
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.35340187
• LogD (pH = 7.4): 0.35340136
• Log P: 0.3534019
• 摩尔折射率: 93.9322 cm^3
• 极化性: 35.358772 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7