2-amino-8-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 688406
• 分子式: C16H16ClN3O2S
• 平均质量: 349.83514
• 单一同位素质量: 349.06517545
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(ccc(c1)Cl)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1C1CC(=O)NCc2c1sc(n2)N)Cl
• InChI: InChI=1S/C16H16ClN3O2S/c1-2-5-22-13-4-3-9(17)6-10(13)11-7-14(21)19-8-12-15(11)23-16(18)20-12/h2-4,6,11H,1,5,7-8H2,(H2,18,20)(H,19,21)
• InChIKey: KOCUPPAYUSGRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-[2-(allyloxy)-5-chlorophenyl]-2-amino-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.017812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5342448
• LogD (pH = 7.4): 2.5497944
• Log P: 2.549998
• 摩尔折射率: 91.0354 cm^3
• 极化性: 34.546803 Å^3
• 极化表面积: 77.24 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4