14-[4-(pyridin-2-ylmethoxy)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 705412
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)OCc1ccccn1)n1c(n2)cccc1
• InChI: InChI=1S/C23H20N4O2/c28-22-13-19(23-20(14-25-22)26-21-6-2-4-12-27(21)23)16-7-9-18(10-8-16)29-15-17-5-1-3-11-24-17/h1-12,19H,13-15H2,(H,25,28)
• InChIKey: KLUAEENZPRBYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[4-(pyridin-2-ylmethoxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[4-(pyridin-2-ylmethoxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[4-(pyridin-2-ylmethoxy)phenyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.803541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4208204
• LogD (pH = 7.4): 1.7775143
• Log P: 1.7847708
• 摩尔折射率: 109.5911 cm^3
• 极化性: 41.925716 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.08
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4