13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 384913
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)C1CC(=O)NCc2c1n1ccsc1n2)CC
• InChI: InChI=1S/C19H22N4OS/c1-3-22(4-2)14-7-5-13(6-8-14)15-11-17(24)20-12-16-18(15)23-9-10-25-19(23)21-16/h5-10,15H,3-4,11-12H2,1-2H3,(H,20,24)
• InChIKey: IDJJVDJJEHWEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[4-(diethylamino)phenyl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.8309145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7807248
• LogD (pH = 7.4): 2.2005117
• Log P: 2.2095306
• 摩尔折射率: 112.6962 cm^3
• 极化性: 37.911053 Å^3
• 极化表面积: 49.64 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: 2.41
• LOG S: -3.84
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4