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

• ChemBase编号: 616447
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2C(CC)CC
• Canonical SMILES: CCC(C1CC(=O)NCc2c1n1ccccc1n2)CC
• InChI: InChI=1S/C16H21N3O/c1-3-11(4-2)12-9-15(20)17-10-13-16(12)19-8-6-5-7-14(19)18-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,20)
• InChIKey: HIRPGJGJXJVREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(pentan-3-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-(pentan-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(1-ethylpropyl)-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

• 极化性: 30.332129 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.3422575
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4601545
• LogD (pH = 7.4): 1.833157
• Log P: 1.8410906
• 摩尔折射率: 79.451 cm^3

Provided by Chembridge

• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.01