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

• ChemBase编号: 570148
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C18H19N3O2S/c1-2-8-23-15-6-4-3-5-12(15)13-10-16(22)19-11-14-17(13)21-7-9-24-18(21)20-14/h3-7,9,13H,2,8,10-11H2,1H3,(H,19,22)
• InChIKey: GZZAJKSJMJWOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-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-(2-propoxyphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2-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: 13.798584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1042888
• LogD (pH = 7.4): 2.1094635
• Log P: 2.10953
• 摩尔折射率: 104.5062 cm^3
• 极化性: 35.61744 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: 1.76
• LOG S: -3.2
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4