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

• ChemBase编号: 475438
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1oc(cc1C)CC(=O)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-14-9-17(23-20-14)10-18(22)19-11-16-7-8-21(13-16)12-15-5-3-2-4-6-15/h2-6,9,16H,7-8,10-13H2,1H3,(H,19,22)
• InChIKey: LODLBGHIHKEEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.271159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.00009
• LogD (pH = 7.4): -0.46158367
• Log P: 1.2525123
• 摩尔折射率: 90.1774 cm^3
• 极化性: 34.39955 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.1
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6