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

• ChemBase编号: 594684
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)CCOC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)cccc2OC)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O4/c1-21-11-14(10-20-21)12-22(7-8-24-2)19(23)16-9-15-5-4-6-17(25-3)18(15)26-13-16/h4-6,10-11,16H,7-9,12-13H2,1-3H3
• InChIKey: BGWHDTFOHJMMMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2666992
• LogD (pH = 7.4): 1.2667786
• Log P: 1.2667797
• 摩尔折射率: 109.156 cm^3
• 极化性: 37.612434 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7