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

• ChemBase编号: 354330
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C17H17N3O3S/c1-22-13-5-3-4-10(16(13)23-2)11-8-14(21)18-9-12-15(11)20-6-7-24-17(20)19-12/h3-7,11H,8-9H2,1-2H3,(H,18,21)
• InChIKey: GNWFWFHMYFWEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2,3-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-(2,3-dimethoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2,3-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: 13.550705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.067285
• LogD (pH = 7.4): 1.0724616
• Log P: 1.0725282
• 摩尔折射率: 101.6968 cm^3
• 极化性: 34.487434 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: 0.45
• LOG S: -2.08
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3