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

• ChemBase编号: 423124
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1OCc1ccccc1)n1c(n2)cccc1
• InChI: InChI=1S/C24H21N3O2/c28-23-14-19(24-20(15-25-23)26-22-12-6-7-13-27(22)24)18-10-4-5-11-21(18)29-16-17-8-2-1-3-9-17/h1-13,19H,14-16H2,(H,25,28)
• InChIKey: PMKZGYAWUUGXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[2-(benzyloxy)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-[2-(benzyloxy)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[2-(benzyloxy)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: 13.917434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5653923
• LogD (pH = 7.4): 2.9138305
• Log P: 2.9209714
• 摩尔折射率: 112.2702 cm^3
• 极化性: 42.830975 Å^3
• 极化表面积: 55.63 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: 2.71
• LOG S: -4.31
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4