14-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 679054
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C21H19N3O2/c25-12-4-2-5-15-7-9-16(10-8-15)17-13-20(26)22-14-18-21(17)24-11-3-1-6-19(24)23-18/h1,3,6-11,17,25H,4,12-14H2,(H,22,26)
• InChIKey: KMGXTKYJNQRAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-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: 13.778855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.99324894
• LogD (pH = 7.4): 1.3421685
• Log P: 1.349325
• 摩尔折射率: 98.3972 cm^3
• 极化性: 37.594055 Å^3
• 极化表面积: 66.63 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: 2
• Log P: 0.77
• LOG S: -2.37
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4