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

• ChemBase编号: 758719
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(C(=O)N(Cc2ccncc2)CCOC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COCCN(C(=O)C1COc2c(C1)cccc2OC)Cc1ccncc1
• InChI: InChI=1S/C20H24N2O4/c1-24-11-10-22(13-15-6-8-21-9-7-15)20(23)17-12-16-4-3-5-18(25-2)19(16)26-14-17/h3-9,17H,10-14H2,1-2H3
• InChIKey: NMESLTPRLFDFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5116436
• LogD (pH = 7.4): 1.6196275
• Log P: 1.6212472
• 摩尔折射率: 98.0957 cm^3
• 极化性: 38.125145 Å^3
• 极化表面积: 60.89 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: 1.66
• LOG S: -1.92
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7