5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 630569
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(C(=O)N2Cc3c(nc(s3)N)CC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C17H17N3O2S/c1-9-3-4-11-10(2)15(22-13(11)7-9)16(21)20-6-5-12-14(8-20)23-17(18)19-12/h3-4,7H,5-6,8H2,1-2H3,(H2,18,19)
• InChIKey: LDKXOJZKNVHCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7922785
• LogD (pH = 7.4): 2.8176136
• Log P: 2.817947
• 摩尔折射率: 90.2414 cm^3
• 极化性: 34.37347 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.86
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 1