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

• ChemBase编号: 591437
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-26(15-20-18-10-6-3-7-11-19(18)23-24-20)22(27)21-14-17(25-28-21)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,14H,3,6-7,10-13,15H2,1H3,(H,23,24)
• InChIKey: QZHUVCDEIUFAIB-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}-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-(2-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7369962
• LogD (pH = 7.4): 3.7371075
• Log P: 3.737109
• 摩尔折射率: 110.0562 cm^3
• 极化性: 40.683136 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 3.28
• LOG S: -5.87
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6