2-(furan-2-yl)-5-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,3-oxazole

• ChemBase编号: 388751
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1c(oc(c1CN1Cc2c(c3c([nH]2)cccc3)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)[nH]c1c2cccc1)c1ccco1
• InChI: InChI=1S/C20H19N3O2/c1-13-17(22-20(25-13)19-7-4-10-24-19)11-23-9-8-15-14-5-2-3-6-16(14)21-18(15)12-23/h2-7,10,21H,8-9,11-12H2,1H3
• InChIKey: YKBHOSDDABLOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(furan-2-yl)-5-methyl-4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,3-oxazole
• 别名: 2-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.447886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6779695
• LogD (pH = 7.4): 2.999589
• Log P: 3.005709
• 摩尔折射率: 106.3163 cm^3
• 极化性: 38.12274 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.03
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 3