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

• ChemBase编号: 733719
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(cc1)OCC=C)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OCC=C)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C21H21N3O2S/c1-3-5-15-11-14(6-7-18(15)26-9-4-2)16-12-19(25)22-13-17-20(16)24-8-10-27-21(24)23-17/h3-4,6-8,10-11,16H,1-2,5,9,12-13H2,(H,22,25)
• InChIKey: OXBQFLLXBRKLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)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-[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[3-allyl-4-(allyloxy)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

• 质子供体: 1
• LogD (pH = 5.5): 3.0547714
• LogD (pH = 7.4): 3.0599535
• Log P: 3.0600202
• 摩尔折射率: 118.6836 cm^3
• 极化性: 40.642025 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.761076
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.55
• LOG S: -4.15
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3