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

• ChemBase编号: 720769
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(nn(c1C)CCC(=O)NCC1Cc2c(OCC1)cccc2)C)C(=O)C
• Canonical SMILES: O=C(CCn1nc(c(c1C)C(=O)C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-14-21(16(3)25)15(2)24(23-14)10-8-20(26)22-13-17-9-11-27-19-7-5-4-6-18(19)12-17/h4-7,17H,8-13H2,1-3H3,(H,22,26)
• InChIKey: BGYKICVKSMOQJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.612257
• LogD (pH = 7.4): 1.6128781
• Log P: 1.6128861
• 摩尔折射率: 115.7801 cm^3
• 极化性: 39.88911 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.072885
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.76
• LOG S: -4.25
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1