5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 562978
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c12c(nc(s1)N)CCN(C(=O)C1Cc3c(OC1)cc(cc3)OC)C2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C17H19N3O3S/c1-22-12-3-2-10-6-11(9-23-14(10)7-12)16(21)20-5-4-13-15(8-20)24-17(18)19-13/h2-3,7,11H,4-6,8-9H2,1H3,(H2,18,19)
• InChIKey: DDPDTINILVHTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(7-methoxy-3,4-dihydro-2H-chromen-3-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: 16.546244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5764878
• LogD (pH = 7.4): 1.6018298
• Log P: 1.6021632
• 摩尔折射率: 91.1071 cm^3
• 极化性: 34.715965 Å^3
• 极化表面积: 77.68 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: 1
• Log P: 1.55
• LOG S: -3.04
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 2