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

• ChemBase编号: 530305
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: n1c(oc2c1ccc(C(=O)NCc1n[nH]c3c1CCCCC3)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C24H23FN4O2/c25-18-8-5-4-6-15(18)13-23-27-20-11-10-16(12-22(20)31-23)24(30)26-14-21-17-7-2-1-3-9-19(17)28-29-21/h4-6,8,10-12H,1-3,7,9,13-14H2,(H,26,30)(H,28,29)
• InChIKey: KCZLSLUUWNURGD-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-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.227757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2652187
• LogD (pH = 7.4): 4.265332
• Log P: 4.2653337
• 摩尔折射率: 115.9697 cm^3
• 极化性: 44.23426 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.64
• LOG S: -6.71
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5