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

• ChemBase编号: 852414
• 分子式: C18H16ClN3O2S
• 平均质量: 373.85654
• 单一同位素质量: 373.06517545
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(ccc(c1)Cl)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1C1CC(=O)NCc2c1n1ccsc1n2)Cl
• InChI: InChI=1S/C18H16ClN3O2S/c1-2-6-24-15-4-3-11(19)8-12(15)13-9-16(23)20-10-14-17(13)22-5-7-25-18(22)21-14/h2-5,7-8,13H,1,6,9-10H2,(H,20,23)
• InChIKey: SJWSPROBDJYVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[5-chloro-2-(prop-2-en-1-yloxy)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-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[2-(allyloxy)-5-chlorophenyl]-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: 13.071906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5602522
• LogD (pH = 7.4): 2.5654268
• Log P: 2.565494
• 摩尔折射率: 109.2011 cm^3
• 极化性: 37.266514 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.92
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4