1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 423754
• 分子式: C26H29N7O3
• 平均质量: 487.55356
• 单一同位素质量: 487.23318782
• SMILES: n1c(noc1C(NC(=O)C1CCN(c2nc(c3c(n2)ccc(c3)OCC)C)CC1)C)c1ncccc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C26H29N7O3/c1-4-35-19-8-9-21-20(15-19)16(2)29-26(30-21)33-13-10-18(11-14-33)24(34)28-17(3)25-31-23(32-36-25)22-7-5-6-12-27-22/h5-9,12,15,17-18H,4,10-11,13-14H2,1-3H3,(H,28,34)
• InChIKey: PWRIIXWAQSQJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-{1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.299583
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.772053
• LogD (pH = 7.4): 3.8183372
• Log P: 3.8189664
• 摩尔折射率: 146.011 cm^3
• 极化性: 52.613922 Å^3
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.78
• LOG S: -7.31
• 极化表面积: 119.16 Å^2
• 可自由旋转的化学键: 5