N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 321901
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(C2CNCCC2)ccc1)C)c1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N(Cc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-26(15-19-13-21(25-28-19)20-9-2-3-11-24-20)22(27)17-7-4-6-16(12-17)18-8-5-10-23-14-18/h2-4,6-7,9,11-13,18,23H,5,8,10,14-15H2,1H3
• InChIKey: XJECFNRREJWXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-3-(piperidin-3-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: N-methyl-3-piperidin-3-yl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5515344
• LogD (pH = 7.4): 0.19192073
• Log P: 2.66453
• 摩尔折射率: 108.4412 cm^3
• 极化性: 42.41259 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: 0.66
• LOG S: -2.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5