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

• ChemBase编号: 548359
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc2c(cc1OCC)CCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C20H21N3O2S/c1-2-25-17-9-13-5-3-4-12(13)8-14(17)15-10-18(24)21-11-16-19(15)23-6-7-26-20(23)22-16/h6-9,15H,2-5,10-11H2,1H3,(H,21,24)
• InChIKey: ZSYXEXLDWJYNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(6-ethoxy-2,3-dihydro-1H-inden-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-(6-ethoxy-2,3-dihydro-1H-inden-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-(6-ethoxy-2,3-dihydro-1H-inden-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: 13.851891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5894413
• LogD (pH = 7.4): 2.5946264
• Log P: 2.594693
• 摩尔折射率: 112.8634 cm^3
• 极化性: 38.41583 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3