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

• ChemBase编号: 483237
• 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)c1cnccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N4O3/c23-18(14-8-12-4-1-2-6-15(12)24-11-14)20-10-16-21-17(22-25-16)13-5-3-7-19-9-13/h1-7,9,14H,8,10-11H2,(H,20,23)
• InChIKey: JVCZPDLKRCGPPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.390626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9100044
• LogD (pH = 7.4): 1.915703
• Log P: 1.9157804
• 摩尔折射率: 101.0465 cm^3
• 极化性: 34.7933 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.41
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4