1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(3-pentafluorophenoxyphenyl)carbamate

• ChemBase编号: 189270
• 分子式: C24H16F5N3O3
• 平均质量: 489.394156
• 单一同位素质量: 489.11118249
• SMILES: C12=Nc3c(CN1CCC2OC(=O)Nc1cc(Oc2c(c(c(c(c2F)F)F)F)F)ccc1)cccc3
• Canonical SMILES: O=C(OC1CCN2C1=Nc1ccccc1C2)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27)34-14-6-3-5-13(10-14)30-24(33)35-16-8-9-32-11-12-4-1-2-7-15(12)31-23(16)32/h1-7,10,16H,8-9,11H2,(H,30,33)
• InChIKey: CWLBJKAFUSVHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(3-pentafluorophenoxyphenyl)carbamate
• IUPAC传统名: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(3-pentafluorophenoxyphenyl)carbamate

登记号

• PubChem SID: 164245180
• PubChem CID: 3566342

理论计算性质

• Acid pKa: 12.814691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7827468
• LogD (pH = 7.4): 5.0204883
• Log P: 5.225214
• 摩尔折射率: 117.9075 cm^3
• 极化性: 42.270664 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds