14-[(3Z)-hex-3-en-1-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 688508
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12nc3n(c1C(CC(=O)NC2)CC/C=C\CC)cccc3
• Canonical SMILES: CC/C=C\CCC1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C17H21N3O/c1-2-3-4-5-8-13-11-16(21)18-12-14-17(13)20-10-7-6-9-15(20)19-14/h3-4,6-7,9-10,13H,2,5,8,11-12H2,1H3,(H,18,21)/b4-3-
• InChIKey: MIHDNJWDQUPBMB-ARJAWSKDSA-N

名称和登记号

名称

• IUPAC标准名: 14-[(3Z)-hex-3-en-1-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[(3Z)-hex-3-en-1-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[(3Z)-hex-3-en-1-yl]-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: 14.356754
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6988822
• LogD (pH = 7.4): 2.0733058
• Log P: 2.0812871
• 摩尔折射率: 85.221 cm^3
• 极化性: 31.934473 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.25
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4