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

• ChemBase编号: 454598
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-13-20(15(3)24)14(2)23(22-13)12-19(25)21-11-16-8-9-26-18-7-5-4-6-17(18)10-16/h4-7,16H,8-12H2,1-3H3,(H,21,25)
• InChIKey: XFMHDWCKDRFTBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.864536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3753507
• LogD (pH = 7.4): 1.3758668
• Log P: 1.3758733
• 摩尔折射率: 111.0807 cm^3
• 极化性: 38.050007 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5