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

• ChemBase编号: 349299
• 分子式: C16H13ClFN3O2S
• 平均质量: 365.8097232
• 单一同位素质量: 365.04010357
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C16H13ClFN3O2S/c1-23-15-10(17)4-8(5-11(15)18)9-6-13(22)19-7-12-14(9)21-2-3-24-16(21)20-12/h2-5,9H,6-7H2,1H3,(H,19,22)
• InChIKey: LWNJSOUEZASDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3-chloro-5-fluoro-4-methoxyphenyl)-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-(3-chloro-5-fluoro-4-methoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(3-chloro-5-fluoro-4-methoxyphenyl)-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: 12.312763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9716928
• LogD (pH = 7.4): 1.9768745
• Log P: 1.9769461
• 摩尔折射率: 100.2548 cm^3
• 极化性: 33.64166 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2