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

• ChemBase编号: 718519
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-12-19(14(3)23)13(2)22(21-12)10-18(24)20-9-15-8-16-6-4-5-7-17(16)25-11-15/h4-7,15H,8-11H2,1-3H3,(H,20,24)
• InChIKey: JJNSEDNJUZJDRG-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-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.9728548
• Log P: 0.97286135
• 摩尔折射率: 106.3809 cm^3
• 极化性: 36.212032 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
• Acid pKa: 14.824531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9723388

Provided by Chembridge

• Log P: 2.17
• LOG S: -3.54
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1