N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 323946
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C20H27N3O3/c1-5-9-23-14(3)17(13(2)22-23)11-21-20(24)16-10-15-7-6-8-18(25-4)19(15)26-12-16/h6-8,16H,5,9-12H2,1-4H3,(H,21,24)
• InChIKey: PRYYEHXMDZJZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.171123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2984068
• LogD (pH = 7.4): 2.3003166
• Log P: 2.300341
• 摩尔折射率: 112.2296 cm^3
• 极化性: 38.582405 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6