N-(3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 760879
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(c(c(cc1C)CN1C(c2c(onc2C)C)CCC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C18H26N4O2/c1-11-9-16(13(3)22(11)19-15(5)23)10-21-8-6-7-17(21)18-12(2)20-24-14(18)4/h9,17H,6-8,10H2,1-5H3,(H,19,23)
• InChIKey: ATPJQLQRDFASGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)acetamide
• 别名: N-(3-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.825457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8134534
• LogD (pH = 7.4): -0.054526344
• Log P: 1.0205913
• 摩尔折射率: 96.9425 cm^3
• 极化性: 35.55475 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.56
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4