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

• ChemBase编号: 647957
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(noc1CN(C(=O)C1Cc2c(OC1)cccc2)CC)C(C)C
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-21(10-16-19-17(12(2)3)20-24-16)18(22)14-9-13-7-5-6-8-15(13)23-11-14/h5-8,12,14H,4,9-11H2,1-3H3
• InChIKey: FGFSPSMZYHHDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-ethyl-N-[(3-isopropyl-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): 3.0772104
• LogD (pH = 7.4): 3.0772104
• Log P: 3.0772104
• 摩尔折射率: 91.2634 cm^3
• 极化性: 34.54102 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: 2.34
• LOG S: -3.6
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5