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

• ChemBase编号: 324362
• 分子式: C17H16ClN3O3S
• 平均质量: 377.84524
• 单一同位素质量: 377.06009007
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1CC(=O)NCc2c1n1ccsc1n2)Cl
• InChI: InChI=1S/C17H16ClN3O3S/c1-23-13-7-14(24-2)11(18)5-9(13)10-6-15(22)19-8-12-16(10)21-3-4-25-17(21)20-12/h3-5,7,10H,6,8H2,1-2H3,(H,19,22)
• InChIKey: LBGOMNGMBWZYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(5-chloro-2,4-dimethoxyphenyl)-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-(5-chloro-2,4-dimethoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(5-chloro-2,4-dimethoxyphenyl)-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: 12.880126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6713223
• LogD (pH = 7.4): 1.6765051
• Log P: 1.6765729
• 摩尔折射率: 106.5016 cm^3
• 极化性: 36.42095 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.11
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3