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

• ChemBase编号: 586580
• 分子式: C22H18ClN5O3
• 平均质量: 435.86302
• 单一同位素质量: 435.10981714
• SMILES: c1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H18ClN5O3/c23-20-3-1-2-15-11-27(9-8-19(15)20)22(29)21-10-18(31-26-21)12-30-17-6-4-16(5-7-17)28-14-24-13-25-28/h1-7,10,13-14H,8-9,11-12H2
• InChIKey: OIPUQSIFRHRLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-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: 5-chloro-2-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-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): 3.2760444
• LogD (pH = 7.4): 3.276141
• Log P: 3.2761421
• 摩尔折射率: 117.2159 cm^3
• 极化性: 43.747345 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: 3.68
• LOG S: -5.25
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5