3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 445327
• 分子式: C27H25N3O2
• 平均质量: 423.5063
• 单一同位素质量: 423.19467706
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2ccc(c3ccccc3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H25N3O2/c31-27(30-17-16-22-8-4-5-9-24(22)19-30)15-14-25-28-29-26(32-25)18-20-10-12-23(13-11-20)21-6-2-1-3-7-21/h1-13H,14-19H2
• InChIKey: LADPGCHAVXXWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 2-{3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.912014
• LogD (pH = 7.4): 3.912014
• Log P: 3.912014
• 摩尔折射率: 126.1542 cm^3
• 极化性: 48.88051 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -6.5
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6