N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 588581
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CN1C(=O)OCC1)C
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C15H22N4O3/c1-18(14(20)10-19-7-8-22-15(19)21)9-13-11-5-3-2-4-6-12(11)16-17-13/h2-10H2,1H3,(H,16,17)
• InChIKey: MCOGXTWCAFZGPD-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-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.420804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75415635
• LogD (pH = 7.4): 0.7542669
• Log P: 0.75426835
• 摩尔折射率: 81.5066 cm^3
• 极化性: 30.798925 Å^3
• 极化表面积: 78.53 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: 1.05
• LOG S: -2.7
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4