N-methyl-N-[(5-{3-methyl-6-oxo-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 658590
• 分子式: C14H17N3O4S2
• 平均质量: 355.43248
• 单一同位素质量: 355.06604804
• SMILES: c12c(C(c3oc(CN(S(=O)(=O)C)C)cc3)CC(=O)N1)c(ns2)C
• Canonical SMILES: O=C1Nc2snc(c2C(C1)c1ccc(o1)CN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C14H17N3O4S2/c1-8-13-10(6-12(18)15-14(13)22-16-8)11-5-4-9(21-11)7-17(2)23(3,19)20/h4-5,10H,6-7H2,1-3H3,(H,15,18)
• InChIKey: LKBJFTSMUMVRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{3-methyl-6-oxo-4H,5H,6H,7H-[1,2]thiazolo[5,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{3-methyl-6-oxo-4H,5H,7H-[1,2]thiazolo[5,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-{[5-(3-methyl-6-oxo-4,5,6,7-tetrahydroisothiazolo[5,4-b]pyridin-4-yl)-2-furyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.2188835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23045576
• LogD (pH = 7.4): -0.23058647
• Log P: -0.22995453
• 摩尔折射率: 87.2822 cm^3
• 极化性: 33.33511 Å^3
• 极化表面积: 92.51 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: 1
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3