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

• ChemBase编号: 592895
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1CCC)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H21N3O3/c1-3-6-15-18-16(23-19-15)10-20(2)17(21)13-9-12-7-4-5-8-14(12)22-11-13/h4-5,7-8,13H,3,6,9-11H2,1-2H3
• InChIKey: PLOQRTGJFKSNRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6110039
• LogD (pH = 7.4): 2.6110039
• Log P: 2.6110039
• 摩尔折射率: 86.5413 cm^3
• 极化性: 32.705963 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5