5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 548428
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2cc(no2)C(=O)NCC2Cc3c(OCC2)cccc3)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-16(12-22-24(13)2)19-10-17(23-27-19)20(25)21-11-14-7-8-26-18-6-4-3-5-15(18)9-14/h3-6,10,12,14H,7-9,11H2,1-2H3,(H,21,25)
• InChIKey: YYTSQFZCBULRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.699471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1839898
• LogD (pH = 7.4): 2.1840744
• Log P: 2.1840775
• 摩尔折射率: 113.3417 cm^3
• 极化性: 39.203075 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4