2-(3-methyl-1,2-oxazol-5-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 660199
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(Cc1onc(c1)C)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)Cc1onc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-17-13-20(26-22-17)14-21(25)24(12-10-18-7-4-3-5-8-18)16-19-9-6-11-23(2)15-19/h3-5,7-8,13,19H,6,9-12,14-16H2,1-2H3
• InChIKey: YOVFZIGMARQRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8959385
• LogD (pH = 7.4): 0.7690312
• Log P: 2.2094183
• 摩尔折射率: 104.4301 cm^3
• 极化性: 39.926224 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.31
• LOG S: -3.77
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7