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

• ChemBase编号: 335581
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: c12n(c3c(n1)CNC(=O)CC3CC)cc(s2)C
• Canonical SMILES: CCC1CC(=O)NCc2c1n1cc(sc1n2)C
• InChI: InChI=1S/C12H15N3OS/c1-3-8-4-10(16)13-5-9-11(8)15-6-7(2)17-12(15)14-9/h6,8H,3-5H2,1-2H3,(H,13,16)
• InChIKey: BBVCPOHCMAPPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-ethyl-4-methyl-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-ethyl-4-methyl-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-ethyl-2-methyl-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: 13.950729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3307915
• LogD (pH = 7.4): 1.3443209
• Log P: 1.3444963
• 摩尔折射率: 78.3327 cm^3
• 极化性: 25.28681 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.02
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1