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

• ChemBase编号: 350362
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC1c2c(OC(C1)(C)C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)Cn1nc(cc1N)C)(C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-7-16(19)22(21-11)10-17(23)20-14-9-18(2,3)25-15-8-12(24-4)5-6-13(14)15/h5-8,14H,9-10,19H2,1-4H3,(H,20,23)
• InChIKey: SVAQUUGIKSLJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.26325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71918994
• LogD (pH = 7.4): 0.7417462
• Log P: 0.742042
• 摩尔折射率: 105.4727 cm^3
• 极化性: 36.20695 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4