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

• ChemBase编号: 338454
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-19(8-7-13-10-18-20(2)11-13)17(21)15-9-14-5-3-4-6-16(14)22-12-15/h3-6,10-11,15H,7-9,12H2,1-2H3
• InChIKey: ZPADYSXXGZLJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7599856
• LogD (pH = 7.4): 1.7600863
• Log P: 1.7600876
• 摩尔折射率: 96.4043 cm^3
• 极化性: 32.53558 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: 1.38
• LOG S: -2.56
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4