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

• ChemBase编号: 487013
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-20(11-13-9-18-19(2)10-13)17(21)15-8-14-6-4-5-7-16(14)22-12-15/h4-7,9-10,15H,3,8,11-12H2,1-2H3
• InChIKey: KFARUSQTGMRBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.828154
• LogD (pH = 7.4): 1.8282334
• Log P: 1.8282343
• 摩尔折射率: 96.3979 cm^3
• 极化性: 32.533794 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.49
• LOG S: -2.66
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4