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

• ChemBase编号: 712599
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c(oc2c1cc(C(=O)NCc1n[nH]c3c1CCC3)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H22N4O2/c28-23(24-14-20-17-7-4-8-18(17)26-27-20)16-10-11-21-19(13-16)25-22(29-21)12-9-15-5-2-1-3-6-15/h1-3,5-6,10-11,13H,4,7-9,12,14H2,(H,24,28)(H,26,27)
• InChIKey: WOGLGJKJLWICBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• 别名: 2-(2-phenylethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.267095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6779492
• LogD (pH = 7.4): 3.6780617
• Log P: 3.6780632
• 摩尔折射率: 111.1523 cm^3
• 极化性: 42.660973 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: 3.53
• LOG S: -6.46
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6