N-[3-(1H-indazol-1-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 422019
• 分子式: C24H21N5O3
• 平均质量: 427.45524
• 单一同位素质量: 427.16443956
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C24H21N5O3/c30-24(26-12-5-13-29-21-9-2-1-6-18(21)15-27-29)20-14-19(32-28-20)16-31-22-10-3-7-17-8-4-11-25-23(17)22/h1-4,6-11,14-15H,5,12-13,16H2,(H,26,30)
• InChIKey: VATHZBQXJPMHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7498887
• LogD (pH = 7.4): 2.7508159
• Log P: 2.750834
• 摩尔折射率: 130.1632 cm^3
• 极化性: 47.310543 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.67
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8