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

• ChemBase编号: 350269
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1c2c(OCC1=O)ccc(c2)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C18H25N3O3/c1-21-8-2-3-13(11-21)6-7-19-17(22)10-14-4-5-16-15(9-14)20-18(23)12-24-16/h4-5,9,13H,2-3,6-8,10-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: ODPDPSIKYBROAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.596781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6174953
• LogD (pH = 7.4): -1.260165
• Log P: 0.7410712
• 摩尔折射率: 93.7217 cm^3
• 极化性: 35.582756 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5