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

• ChemBase编号: 425026
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C18H18ClN3O2S/c1-2-6-24-15-4-3-11(8-13(15)19)12-9-16(23)20-10-14-17(12)22-5-7-25-18(22)21-14/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,20,23)
• InChIKey: WTRDLIHACRXJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(3-chloro-4-propoxyphenyl)-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-chloro-4-propoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(3-chloro-4-propoxyphenyl)-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: 12.896543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7083158
• LogD (pH = 7.4): 2.7135067
• Log P: 2.7135746
• 摩尔折射率: 109.311 cm^3
• 极化性: 37.5394 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: 2.79
• LOG S: -4.32
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4