4-amino-11-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-8-oxa-3-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile

• ChemBase编号: 831149
• 分子式: C20H15N3O4
• 平均质量: 361.3508
• 单一同位素质量: 361.10625598
• SMILES: c12c(nc(c(c1c1c(OCCO)cccc1)C#N)N)c1c(o2)cc(cc1)O
• Canonical SMILES: OCCOc1ccccc1c1c(C#N)c(N)nc2c1oc1c2ccc(c1)O
• InChI: InChI=1S/C20H15N3O4/c21-10-14-17(12-3-1-2-4-15(12)26-8-7-24)19-18(23-20(14)22)13-6-5-11(25)9-16(13)27-19/h1-6,9,24-25H,7-8H2,(H2,22,23)
• InChIKey: SIYTWWMGKHKAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-11-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-8-oxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
• IUPAC传统名: 4-amino-11-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-8-oxa-3-azatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
• 别名: 2-amino-7-hydroxy-4-[2-(2-hydroxyethoxy)phenyl][1]benzofuro[3,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.731083
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.436605
• LogD (pH = 7.4): 2.4172716
• Log P: 2.4369395
• 摩尔折射率: 99.306 cm^3
• 极化性: 40.864555 Å^3
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.28
• LOG S: -4.58
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 4