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

• ChemBase编号: 353277
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1CC(=O)NCc2c1sc(n2)N)Cl
• InChI: InChI=1S/C15H16ClN3O3S/c1-21-11-5-12(22-2)9(16)3-7(11)8-4-13(20)18-6-10-14(8)23-15(17)19-10/h3,5,8H,4,6H2,1-2H3,(H2,17,19)(H,18,20)
• InChIKey: AUAYLGLOJMKPQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.813426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6453235
• LogD (pH = 7.4): 1.6608727
• Log P: 1.6610769
• 摩尔折射率: 88.3359 cm^3
• 极化性: 33.709183 Å^3
• 极化表面积: 86.47 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.3
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 3