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

• ChemBase编号: 744891
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H21FN4O3/c21-13-5-4-6-14(9-13)27-12-19-23-18(11-28-19)20(26)22-10-17-15-7-2-1-3-8-16(15)24-25-17/h4-6,9,11H,1-3,7-8,10,12H2,(H,22,26)(H,24,25)
• InChIKey: ZTCNIXOHOCRGEP-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}-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.041961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9289064
• LogD (pH = 7.4): 2.9290094
• Log P: 2.9290197
• 摩尔折射率: 100.8822 cm^3
• 极化性: 37.57745 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.22
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6