N-ethyl-8-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 622935
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C1(C(=O)N(Cc2ccncc2)CC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2OC)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O3/c1-3-21(12-14-7-9-20-10-8-14)19(22)16-11-15-5-4-6-17(23-2)18(15)24-13-16/h4-10,16H,3,11-13H2,1-2H3
• InChIKey: QZFWLXNCYDEPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-8-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-8-methoxy-N-(4-pyridinylmethyl)-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9154267
• LogD (pH = 7.4): 2.023411
• Log P: 2.0250306
• 摩尔折射率: 91.8008 cm^3
• 极化性: 35.583603 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.88
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5