3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 648475
• 分子式: C25H22FN3O2
• 平均质量: 415.4594832
• 单一同位素质量: 415.16960518
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(F)cccc2)noc2c1CCCC2
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C25H22FN3O2/c26-19-10-4-1-8-17(19)24-22-16(15-7-2-5-11-20(15)27-22)13-14-29(24)25(30)23-18-9-3-6-12-21(18)31-28-23/h1-2,4-5,7-8,10-11,24,27H,3,6,9,12-14H2
• InChIKey: VYWCQEZUBGAXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 1-(2-fluorophenyl)-2-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9480486
• LogD (pH = 7.4): 4.9480486
• Log P: 4.9480486
• 摩尔折射率: 116.8989 cm^3
• 极化性: 44.45895 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.83
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2