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

• ChemBase编号: 503646
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)CC(O3)(C)C)n1c(n2)scc1
• InChI: InChI=1S/C19H19N3O2S/c1-19(2)9-12-7-11(3-4-15(12)24-19)13-8-16(23)20-10-14-17(13)22-5-6-25-18(22)21-14/h3-7,13H,8-10H2,1-2H3,(H,20,23)
• InChIKey: FEJCSWGWFJEWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-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-(2,2-dimethyl-3H-1-benzofuran-5-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-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: 13.773218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9619734
• LogD (pH = 7.4): 1.9671729
• Log P: 1.9672397
• 摩尔折射率: 107.6002 cm^3
• 极化性: 36.654823 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.72
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 1