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

• ChemBase编号: 817212
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n12c(nc3c1C(c1cc4c(OCCO4)cc1)CC(=O)NC3)sc(c2)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)OCCO3)n1c(n2)sc(c1)C
• InChI: InChI=1S/C18H17N3O3S/c1-10-9-21-17-12(7-16(22)19-8-13(17)20-18(21)25-10)11-2-3-14-15(6-11)24-5-4-23-14/h2-3,6,9,12H,4-5,7-8H2,1H3,(H,19,22)
• InChIKey: PCSDUJMDZQBBJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 13.582434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5344596
• LogD (pH = 7.4): 1.5467054
• Log P: 1.5468642
• 摩尔折射率: 104.7841 cm^3
• 极化性: 35.523037 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 1