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

• ChemBase编号: 455589
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(cn(nc1)C)CN(C(=O)C1Oc2c(CC1)cccc2)CC
• Canonical SMILES: CCN(C(=O)C1CCc2c(O1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-20(12-13-10-18-19(2)11-13)17(21)16-9-8-14-6-4-5-7-15(14)22-16/h4-7,10-11,16H,3,8-9,12H2,1-2H3
• InChIKey: NRLLSHSFMDICPV-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-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]chromane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.578909
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1394417
• LogD (pH = 7.4): 2.139521
• Log P: 2.139522
• 摩尔折射率: 96.1419 cm^3
• 极化性: 32.533302 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: 1.6
• LOG S: -2.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4