N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 317059
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(noc1CCC(=O)NC1Cc2c(OC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(NC1COc2c(C1)cccc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-18(21-16-12-15-8-4-5-9-17(15)25-13-16)10-11-19-22-20(23-26-19)14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,21,24)
• InChIKey: DWQGCJDXVOPRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.9941025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2871306
• LogD (pH = 7.4): 3.2871306
• Log P: 3.2871306
• 摩尔折射率: 107.6701 cm^3
• 极化性: 37.51198 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 4.14
• LOG S: -5.28
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5