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

• ChemBase编号: 458194
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)10-23(12-15-9-21-22(3)11-15)20(24)17-8-16-6-5-7-18(25-4)19(16)26-13-17/h5-7,9,11,14,17H,8,10,12-13H2,1-4H3
• InChIKey: BARMLGXODMSVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-isobutyl-8-methoxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.557978
• LogD (pH = 7.4): 2.5580573
• Log P: 2.5580583
• 摩尔折射率: 111.8567 cm^3
• 极化性: 38.73966 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.19
• LOG S: -3.68
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6