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

• ChemBase编号: 771956
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(OC1)cccc2)CC
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-22(11-17-13(2)20-21(4)14(17)3)19(23)16-10-15-8-6-7-9-18(15)24-12-16/h6-9,16H,5,10-12H2,1-4H3
• InChIKey: PHJAMQWVXVWTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(trimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-N-[(1,3,5-trimethyl-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): 2.1570942
• LogD (pH = 7.4): 2.1591396
• Log P: 2.1591659
• 摩尔折射率: 106.1391 cm^3
• 极化性: 36.056496 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: 2.41
• LOG S: -3.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4