2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 427338
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H25N3O4/c1-12-20(14(3)24)13(2)23(22-12)10-19(25)21-9-15-7-16-5-6-17(26-4)8-18(16)27-11-15/h5-6,8,15H,7,9-11H2,1-4H3,(H,21,25)
• InChIKey: HMCAXKJPGHINNQ-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-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8146675
• LogD (pH = 7.4): 0.8151835
• Log P: 0.8151901
• 摩尔折射率: 112.8441 cm^3
• 极化性: 38.7459 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.731934

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.59
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6