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

• ChemBase编号: 416961
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1COc2c(C1)cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)10-22(12-15-9-20-21(3)11-15)19(23)17-8-16-6-4-5-7-18(16)24-13-17/h4-7,9,11,14,17H,8,10,12-13H2,1-3H3
• InChIKey: DITZCJNSLSIAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-isobutyl-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): 2.7156491
• LogD (pH = 7.4): 2.7157285
• Log P: 2.7157295
• 摩尔折射率: 105.3935 cm^3
• 极化性: 36.215157 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: 2.37
• LOG S: -3.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5