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

• ChemBase编号: 780283
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(onc1CCNC(=O)C1Cc2c(OC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-19(16-12-15-8-4-5-9-17(15)25-13-16)21-11-10-18-22-20(26-23-18)14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,21,24)
• InChIKey: NOVLYYHBFASJRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.165535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.340328
• LogD (pH = 7.4): 3.340328
• Log P: 3.340328
• 摩尔折射率: 107.777 cm^3
• 极化性: 37.51365 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: 2.98
• LOG S: -4.29
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5