2-(furan-2-yl)-4-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-5-methyl-1,3-oxazole

• ChemBase编号: 437119
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)Cc1nc(oc1C)c1occc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c1-13-19(23-21(27-13)20-4-3-9-26-20)12-24-8-7-18-16(11-24)15-10-14(25-2)5-6-17(15)22-18/h3-6,9-10,22H,7-8,11-12H2,1-2H3
• InChIKey: WNMNQBRFQJSMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-4-({8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(furan-2-yl)-4-({8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-5-methyl-1,3-oxazole
• 别名: 2-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.239279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0470514
• LogD (pH = 7.4): 2.6046224
• Log P: 2.6193361
• 摩尔折射率: 112.8899 cm^3
• 极化性: 40.623028 Å^3
• 极化表面积: 67.43 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: 2.73
• LOG S: -3.17
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4