8-chloro-2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 825473
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: c12c(N3Cc4c([nH]c5c4cc(cc5)Cl)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C18H16ClN5O/c1-2-15-23-16-17(20-9-21-18(16)25-15)24-6-5-14-12(8-24)11-7-10(19)3-4-13(11)22-14/h3-4,7,9,22H,2,5-6,8H2,1H3
• InChIKey: ISJOVXZUQIJUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 8-chloro-2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 8-chloro-2-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.79225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4481964
• LogD (pH = 7.4): 3.4483845
• Log P: 3.448387
• 摩尔折射率: 96.9511 cm^3
• 极化性: 37.498234 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.28
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 2