2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 595534
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(CC(=O)N(CC2CN(c3ccccc3)CC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-14-18(15(2)24-20-14)11-19(23)21(3)12-16-9-10-22(13-16)17-7-5-4-6-8-17/h4-8,16H,9-13H2,1-3H3
• InChIKey: TVHJWASBDLJVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7708302
• LogD (pH = 7.4): 1.9201176
• Log P: 1.9223957
• 摩尔折射率: 96.2322 cm^3
• 极化性: 35.781345 Å^3
• 极化表面积: 49.58 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.92
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5