N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 455260
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-12-16(13(2)20-19-12)8-9-21(3)18(22)15-10-14-6-4-5-7-17(14)23-11-15/h4-7,15H,8-11H2,1-3H3,(H,19,20)
• InChIKey: ZQIJSGPYKUWQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylchromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9639502
• LogD (pH = 7.4): 1.9673002
• Log P: 1.967343
• 摩尔折射率: 90.9295 cm^3
• 极化性: 34.297943 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.58
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4