3-{2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole

• ChemBase编号: 604168
• 分子式: C22H20ClN3O
• 平均质量: 377.8667
• 单一同位素质量: 377.12948996
• SMILES: c12c(noc1CCN(C2)CCc1c[nH]c2c1cccc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H20ClN3O/c23-17-7-5-15(6-8-17)22-19-14-26(12-10-21(19)27-25-22)11-9-16-13-24-20-4-2-1-3-18(16)20/h1-8,13,24H,9-12,14H2
• InChIKey: LGVHEIOEZXCMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• IUPAC传统名: 3-{2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• 别名: 3-(4-chlorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 17.164547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5704162
• LogD (pH = 7.4): 3.1746118
• Log P: 4.7593927
• 摩尔折射率: 109.3633 cm^3
• 极化性: 43.81348 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.36
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4