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

• ChemBase编号: 669984
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(noc1C)c1ccc(CNC(=O)C2Cc3c(OC2)cccc3)cc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C20H19N3O3/c1-13-22-19(23-26-13)15-8-6-14(7-9-15)11-21-20(24)17-10-16-4-2-3-5-18(16)25-12-17/h2-9,17H,10-12H2,1H3,(H,21,24)
• InChIKey: SJGSXJREOPTTNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.974942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1911647
• LogD (pH = 7.4): 3.191165
• Log P: 3.191165
• 摩尔折射率: 108.3171 cm^3
• 极化性: 37.429203 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: 2.78
• LOG S: -4.12
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4