N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 460355
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: n1c(oc(c1CN1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)c1cccs1
• InChI: InChI=1S/C24H26N4O2S/c1-16-21(27-24(30-16)22-9-5-11-31-22)15-28-10-4-6-17(14-28)13-25-23(29)20-12-18-7-2-3-8-19(18)26-20/h2-3,5,7-9,11-12,17,26H,4,6,10,13-15H2,1H3,(H,25,29)
• InChIKey: OJPRXZZEVSONRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-[(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.32043
• LogD (pH = 7.4): 2.971167
• Log P: 3.344605
• 摩尔折射率: 133.1084 cm^3
• 极化性: 48.34665 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 4.03
• LOG S: -6.24
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6