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

• ChemBase编号: 325285
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H16N4O3/c23-18(13-9-12-5-1-2-7-15(12)24-11-13)20-10-16-21-17(22-25-16)14-6-3-4-8-19-14/h1-8,13H,9-11H2,(H,20,23)
• InChIKey: BHHRHVKCIPLJKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3028934
• LogD (pH = 7.4): 2.30289
• Log P: 2.3028936
• 摩尔折射率: 100.6745 cm^3
• 极化性: 34.801266 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.448265
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6