N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 820935
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C24H25N5O3/c1-29(14-21-18-9-3-2-4-10-19(18)26-27-21)24(30)20-13-17(32-28-20)15-31-22-11-5-7-16-8-6-12-25-23(16)22/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H,26,27)
• InChIKey: INFNPXPDHLHYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4360933
• LogD (pH = 7.4): 3.437124
• Log P: 3.4371371
• 摩尔折射率: 120.7669 cm^3
• 极化性: 46.284946 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.94
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6