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

• ChemBase编号: 469345
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C18H19N3O3S/c1-2-24-15-4-3-11(7-12(15)10-22)13-8-16(23)19-9-14-17(13)21-5-6-25-18(21)20-14/h3-7,13,22H,2,8-10H2,1H3,(H,19,23)
• InChIKey: DXPFPDOJHQASOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[4-ethoxy-3-(hydroxymethyl)phenyl]-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-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[4-ethoxy-3-(hydroxymethyl)phenyl]-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: 13.515578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8144053
• LogD (pH = 7.4): 0.81959087
• Log P: 0.81965774
• 摩尔折射率: 106.7981 cm^3
• 极化性: 36.258247 Å^3
• 极化表面积: 75.86 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4