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

• ChemBase编号: 324790
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(C(=O)N(Cc2cn(nc2)CC)CC)Cc2c(OC1)cccc2
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23N3O2/c1-3-20(11-14-10-19-21(4-2)12-14)18(22)16-9-15-7-5-6-8-17(15)23-13-16/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
• InChIKey: MGYDKRLDKBKJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-N-[(1-ethyl-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): 2.184967
• LogD (pH = 7.4): 2.1850414
• Log P: 2.1850424
• 摩尔折射率: 101.1465 cm^3
• 极化性: 34.374016 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5