2-methyl-5-[(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazol-5-yl)methoxy]-1,3-benzothiazole

• ChemBase编号: 623835
• 分子式: C24H20N4O3S
• 平均质量: 444.5056
• 单一同位素质量: 444.12561152
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)noc(c1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H20N4O3S/c1-14-25-20-10-15(6-7-23(20)32-14)30-13-16-11-21(27-31-16)24(29)28-9-8-18-17-4-2-3-5-19(17)26-22(18)12-28/h2-7,10-11,26H,8-9,12-13H2,1H3
• InChIKey: UPDWGPDTEGMDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazol-5-yl)methoxy]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-5-[(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazol-5-yl)methoxy]-1,3-benzothiazole
• 别名: 2-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5516417
• LogD (pH = 7.4): 3.5548117
• Log P: 3.5548522
• 摩尔折射率: 121.3507 cm^3
• 极化性: 47.89205 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 4.07
• LOG S: -6.76
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4