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

• ChemBase编号: 553684
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C17H15N3O4S/c1-22-12-4-9(5-13-16(12)24-8-23-13)10-6-14(21)18-7-11-15(10)20-2-3-25-17(20)19-11/h2-5,10H,6-8H2,1H3,(H,18,21)
• InChIKey: UQZPAOYOUAKSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(7-methoxy-2H-1,3-benzodioxol-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-(7-methoxy-2H-1,3-benzodioxol-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-(7-methoxy-1,3-benzodioxol-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: 13.28183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84819686
• LogD (pH = 7.4): 0.85336614
• Log P: 0.853433
• 摩尔折射率: 101.0005 cm^3
• 极化性: 34.489017 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.44
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 2