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

• ChemBase编号: 583693
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(n3c(n1)cccc3)C(CC(=O)NC2)COCc1ccccc1
• Canonical SMILES: O=C1NCc2c(C(C1)COCc1ccccc1)n1c(n2)cccc1
• InChI: InChI=1S/C19H19N3O2/c23-18-10-15(13-24-12-14-6-2-1-3-7-14)19-16(11-20-18)21-17-8-4-5-9-22(17)19/h1-9,15H,10-13H2,(H,20,23)
• InChIKey: NNYVMKCWIXAAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[(benzyloxy)methyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[(benzyloxy)methyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[(benzyloxy)methyl]-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: 14.068706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8229849
• LogD (pH = 7.4): 1.1852622
• Log P: 1.1928432
• 摩尔折射率: 92.2931 cm^3
• 极化性: 35.089935 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: 1.43
• LOG S: -2.77
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4