2-{2-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 823033
• 分子式: C20H18N4O3S
• 平均质量: 394.44692
• 单一同位素质量: 394.10996146
• SMILES: S(=O)(=O)(N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1)c1c(onc1)C
• Canonical SMILES: Cc1oncc1S(=O)(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H18N4O3S/c1-13-18(12-22-27-13)28(25,26)24-11-9-15-14-6-2-3-7-16(14)23-19(15)20(24)17-8-4-5-10-21-17/h2-8,10,12,20,23H,9,11H2,1H3
• InChIKey: DQLOPPRMTWOFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-[2-(5-methyl-1,2-oxazol-4-ylsulfonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(5-methylisoxazol-4-yl)sulfonyl]-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.123331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1689067
• LogD (pH = 7.4): 2.1740234
• Log P: 2.174089
• 摩尔折射率: 105.166 cm^3
• 极化性: 41.63794 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.13
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2