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

• ChemBase编号: 829349
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(nc2c(n1C)cccc2)c1oc(C2c3c(nc(s3)N)CNC(=O)C2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(o1)c1nc3c(n1C)cccc3)sc(n2)N
• InChI: InChI=1S/C19H17N5O2S/c1-24-13-5-3-2-4-11(13)22-18(24)15-7-6-14(26-15)10-8-16(25)21-9-12-17(10)27-19(20)23-12/h2-7,10H,8-9H2,1H3,(H2,20,23)(H,21,25)
• InChIKey: XEEKXTYFQYYKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)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-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[5-(1-methyl-1H-benzimidazol-2-yl)-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: 13.543431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7861066
• LogD (pH = 7.4): 1.8090755
• Log P: 1.8093733
• 摩尔折射率: 111.8371 cm^3
• 极化性: 39.895042 Å^3
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.14
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 2