2-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 426578
• 分子式: C22H19N5O3
• 平均质量: 401.41796
• 单一同位素质量: 401.14878949
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H19N5O3/c28-22(26-10-9-16-3-1-2-4-17(16)12-26)21-11-20(30-25-21)13-29-19-7-5-18(6-8-19)27-15-23-14-24-27/h1-8,11,14-15H,9-10,12-13H2
• InChIKey: YYBHDHRNJXUZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6719997
• LogD (pH = 7.4): 2.6720963
• Log P: 2.6720974
• 摩尔折射率: 112.4111 cm^3
• 极化性: 41.848923 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.65
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5