2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

• ChemBase编号: 453197
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H25N3O3/c1-13-5-6-16-15(10-13)21(18(23)24-16)12-17(22)19-8-7-14-4-3-9-20(2)11-14/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: QMZDJUUKPXFKAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8227755
• LogD (pH = 7.4): -0.46545798
• Log P: 1.5358064
• 摩尔折射率: 92.0949 cm^3
• 极化性: 35.5011 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.75
• LOG S: -3.11
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 5