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

• ChemBase编号: 608893
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C20H19N3O/c1-3-14-5-4-6-15(9-14)16-10-19(24)21-11-17-20(16)23-12-13(2)7-8-18(23)22-17/h3-9,12,16H,1,10-11H2,2H3,(H,21,24)
• InChIKey: ARCCJPLYQAIZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-ethenylphenyl)-4-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-(3-ethenylphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 8-methyl-5-(3-vinylphenyl)-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: 14.222424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.07201
• LogD (pH = 7.4): 2.5903623
• Log P: 2.6042929
• 摩尔折射率: 95.9219 cm^3
• 极化性: 36.00449 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.78
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2