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

• ChemBase编号: 744920
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1sc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(s1)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C20H23N3OS/c1-3-4-5-14-7-8-17(25-14)15-10-19(24)21-11-16-20(15)23-12-13(2)6-9-18(23)22-16/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,21,24)
• InChIKey: SWXREGQTEYAQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(5-butylthiophen-2-yl)-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-(5-butylthiophen-2-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(5-butyl-2-thienyl)-8-methyl-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: 14.095684
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2330728
• LogD (pH = 7.4): 3.746362
• Log P: 3.760039
• 摩尔折射率: 101.963 cm^3
• 极化性: 38.41703 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: 3.66
• LOG S: -4.9
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4