3-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-3-yl)benzamide

• ChemBase编号: 621179
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C2N(Cc3cc(C(=O)Nc4cnccc4)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCC1c1c(C)noc1C)Nc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-15-21(16(2)28-25-15)20-9-5-11-26(20)14-17-6-3-7-18(12-17)22(27)24-19-8-4-10-23-13-19/h3-4,6-8,10,12-13,20H,5,9,11,14H2,1-2H3,(H,24,27)
• InChIKey: VNGRHPWCIMHPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.629886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35133144
• LogD (pH = 7.4): 2.1136155
• Log P: 2.6743696
• 摩尔折射率: 110.9843 cm^3
• 极化性: 41.136784 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.19
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5