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

• ChemBase编号: 626309
• 分子式: C13H14F3N3OS
• 平均质量: 317.3299696
• 单一同位素质量: 317.08096774
• SMILES: c12n(c3c(n1)CNC(=O)CC3CCC(F)(F)F)cc(s2)C
• Canonical SMILES: FC(CCC1CC(=O)NCc2c1n1cc(sc1n2)C)(F)F
• InChI: InChI=1S/C13H14F3N3OS/c1-7-6-19-11-8(2-3-13(14,15)16)4-10(20)17-5-9(11)18-12(19)21-7/h6,8H,2-5H2,1H3,(H,17,20)
• InChIKey: JLKXOJGZEUAKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-13-(3,3,3-trifluoropropyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 4-methyl-13-(3,3,3-trifluoropropyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 2-methyl-5-(3,3,3-trifluoropropyl)-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: 12.392411
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9655308
• LogD (pH = 7.4): 1.9790462
• Log P: 1.9792265
• 摩尔折射率: 83.717 cm^3
• 极化性: 26.590254 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: 1.11
• LOG S: -2.47
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 2