N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 638367
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(oc(n1)CNC(=O)c1c2NCCCc2ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-18(15-10-4-8-13-9-5-11-20-17(13)15)21-12-16-22-23-19(25-16)14-6-2-1-3-7-14/h1-4,6-8,10,20H,5,9,11-12H2,(H,21,24)
• InChIKey: ZNTGBQYZXVCCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 14.97161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.457177
• LogD (pH = 7.4): 2.4586284
• Log P: 2.458647
• 摩尔折射率: 108.1043 cm^3
• 极化性: 35.84135 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.81
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4