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

• ChemBase编号: 413843
• 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(c(cc(c1)Cl)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C1CC(=O)NCc2c1sc(n2)N)Cl
• InChI: InChI=1S/C15H16ClN3O3S/c1-21-11-4-7(16)3-8(13(11)22-2)9-5-12(20)18-6-10-14(9)23-15(17)19-10/h3-4,9H,5-6H2,1-2H3,(H2,17,19)(H,18,20)
• InChIKey: YHPMRQSKLJWADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(5-chloro-2,3-dimethoxyphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(5-chloro-2,3-dimethoxyphenyl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(5-chloro-2,3-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: 12.821792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6453241
• LogD (pH = 7.4): 1.6608727
• Log P: 1.6610769
• 摩尔折射率: 88.3359 cm^3
• 极化性: 33.693855 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: 0.49
• LOG S: -2.2
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 3