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

• ChemBase编号: 323895
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n[nH]c3c1CCCCC3)C)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C24H30N4O2/c1-28(15-21-18-10-6-3-7-11-19(18)26-27-21)24(29)17-12-13-20-22(14-17)30-23(25-20)16-8-4-2-5-9-16/h12-14,16H,2-11,15H2,1H3,(H,26,27)
• InChIKey: ZJHFOUKKVGTLCQ-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-cyclohexyl-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-cyclohexyl-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6253552
• LogD (pH = 7.4): 4.6254687
• Log P: 4.62547
• 摩尔折射率: 117.1303 cm^3
• 极化性: 45.304283 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.52
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4