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

• ChemBase编号: 353199
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: n1c(oc(n1)CNC(=O)C1Cc2c(OC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H17N3O3/c23-18(15-10-14-8-4-5-9-16(14)24-12-15)20-11-17-21-22-19(25-17)13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,20,23)
• InChIKey: VFWWNQKIVNGYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.656831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8992666
• LogD (pH = 7.4): 1.8992646
• Log P: 1.8992667
• 摩尔折射率: 103.2034 cm^3
• 极化性: 35.67304 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.86
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4