5-(phenoxymethyl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 481465
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c27-23(21-16-20(29-25-21)17-28-19-10-2-1-3-11-19)24-13-7-15-26-14-6-9-18-8-4-5-12-22(18)26/h1-5,8,10-12,16H,6-7,9,13-15,17H2,(H,24,27)
• InChIKey: RVDMGDBJEPTQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-5-(phenoxymethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.447641
• LogD (pH = 7.4): 3.733738
• Log P: 3.7389426
• 摩尔折射率: 113.35 cm^3
• 极化性: 42.241302 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.38
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8