2-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 348938
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H19N3O3S/c1-14-23-19-10-17(6-7-21(19)29-14)27-13-18-11-20(24-28-18)22(26)25-9-8-15-4-2-3-5-16(15)12-25/h2-7,10-11H,8-9,12-13H2,1H3
• InChIKey: UAOANYUHOXPIRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5328786
• LogD (pH = 7.4): 3.5360487
• Log P: 3.5360892
• 摩尔折射率: 110.3867 cm^3
• 极化性: 42.698105 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.46
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4