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

• ChemBase编号: 821216
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)C1CC(=O)NCc2c1n1ccsc1n2)C
• InChI: InChI=1S/C20H23N3O2S/c1-13(2)6-8-25-15-5-3-4-14(10-15)16-11-18(24)21-12-17-19(16)23-7-9-26-20(23)22-17/h3-5,7,9-10,13,16H,6,8,11-12H2,1-2H3,(H,21,24)
• InChIKey: VIMFUMNQIUCOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[3-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[3-(3-methylbutoxy)phenyl]-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: 13.657356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8358662
• LogD (pH = 7.4): 2.8410509
• Log P: 2.8411176
• 摩尔折射率: 113.6558 cm^3
• 极化性: 39.29266 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.54
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5