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

• ChemBase编号: 787699
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1c(oc2c1cc(C(=O)NCc1n[nH]c3c1CCCCC3)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C25H26N4O2/c30-25(26-16-22-19-9-5-2-6-10-20(19)28-29-22)18-12-13-23-21(15-18)27-24(31-23)14-11-17-7-3-1-4-8-17/h1,3-4,7-8,12-13,15H,2,5-6,9-11,14,16H2,(H,26,30)(H,28,29)
• InChIKey: GISNCGXIWCGXJX-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-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.267507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.567086
• LogD (pH = 7.4): 4.567199
• Log P: 4.5672007
• 摩尔折射率: 120.3543 cm^3
• 极化性: 46.34709 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 4.65
• LOG S: -7.06
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6