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

• ChemBase编号: 712984
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)NC2c3c(OC(C2)(C)C)cc(cc3)OC)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CC(C)(C)Oc2c1ccc(c2)OC)C
• InChI: InChI=1S/C20H27N3O3/c1-6-9-23-12-16(13(2)22-23)19(24)21-17-11-20(3,4)26-18-10-14(25-5)7-8-15(17)18/h7-8,10,12,17H,6,9,11H2,1-5H3,(H,21,24)
• InChIKey: MGHMCKJXWAVNLV-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)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.737362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5404716
• LogD (pH = 7.4): 2.540605
• Log P: 2.540607
• 摩尔折射率: 111.9632 cm^3
• 极化性: 38.451202 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: 3.49
• LOG S: -4.79
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5