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

• ChemBase编号: 781277
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c12nc3n(c1C(CC(=O)NC2)CCc1ccccc1)cccc3
• Canonical SMILES: O=C1NCc2c(C(C1)CCc1ccccc1)n1c(n2)cccc1
• InChI: InChI=1S/C19H19N3O/c23-18-12-15(10-9-14-6-2-1-3-7-14)19-16(13-20-18)21-17-8-4-5-11-22(17)19/h1-8,11,15H,9-10,12-13H2,(H,20,23)
• InChIKey: QOXCZWCTGCEYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-phenylethyl)-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-phenylethyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-phenylethyl)-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: 14.292731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8609037
• LogD (pH = 7.4): 2.2353256
• Log P: 2.2433069
• 摩尔折射率: 90.3964 cm^3
• 极化性: 34.331303 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.23
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3