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

• ChemBase编号: 592386
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C18H19N3O2S/c1-10-7-15(23-3)11(2)6-12(10)13-8-16(22)19-9-14-17(13)21-4-5-24-18(21)20-14/h4-7,13H,8-9H2,1-3H3,(H,19,22)
• InChIKey: HUNADYRMBBCELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(4-methoxy-2,5-dimethylphenyl)-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-methoxy-2,5-dimethylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(4-methoxy-2,5-dimethylphenyl)-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: 13.845511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.25179
• LogD (pH = 7.4): 2.2569757
• Log P: 2.2570424
• 摩尔折射率: 105.316 cm^3
• 极化性: 35.46721 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: 2.06
• LOG S: -3.44
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2