N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 672320
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1c2c(OC(C1)(C)C)cc(cc2)OC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1CC(C)(C)Oc2c1ccc(c2)OC)C
• InChI: InChI=1S/C20H27N3O3/c1-6-7-13-10-17(23(4)22-13)19(24)21-16-12-20(2,3)26-18-11-14(25-5)8-9-15(16)18/h8-11,16H,6-7,12H2,1-5H3,(H,21,24)
• InChIKey: MHEMEFXWXAIIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.525778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7262905
• LogD (pH = 7.4): 2.726381
• Log P: 2.7263823
• 摩尔折射率: 111.796 cm^3
• 极化性: 38.45241 Å^3
• 极化表面积: 65.38 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: 2.89
• LOG S: -4.27
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5