2-amino-8-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 406415
• 分子式: C14H14N6O2S2
• 平均质量: 362.42996
• 单一同位素质量: 362.06196572
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(o1)Sc1nncn1C)sc(n2)N
• InChI: InChI=1S/C14H14N6O2S2/c1-20-6-17-19-14(20)23-11-3-2-9(22-11)7-4-10(21)16-5-8-12(7)24-13(15)18-8/h2-3,6-7H,4-5H2,1H3,(H2,15,18)(H,16,21)
• InChIKey: LUAKROWNYULZPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 12.765891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44655147
• LogD (pH = 7.4): 0.46151587
• Log P: 0.4617125
• 摩尔折射率: 92.5292 cm^3
• 极化性: 34.051224 Å^3
• 极化表面积: 111.86 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: 5
• 质子供体: 2
• Log P: -1.14
• LOG S: -2.18
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 3