N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 628134
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(onc1CCOC)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H21N3O4/c1-20(10-16-18-15(19-24-16)7-8-22-2)17(21)13-9-12-5-3-4-6-14(12)23-11-13/h3-6,13H,7-11H2,1-2H3
• InChIKey: QEZGAOOECWCJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5030054
• LogD (pH = 7.4): 1.5030054
• Log P: 1.5030054
• 摩尔折射率: 88.4662 cm^3
• 极化性: 33.43006 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.42
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6