5-oxo-1-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 837184
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-20-13-18(23-24(20)17-7-2-1-3-8-17)21(26)22-14-15-10-11-27-19-9-5-4-6-16(19)12-15/h1-9,13,15,23H,10-12,14H2,(H,22,26)
• InChIKey: ABBDZXJQGOFVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-1-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.056292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7999587
• LogD (pH = 7.4): 1.115959
• Log P: 2.3106368
• 摩尔折射率: 113.5119 cm^3
• 极化性: 39.012066 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4