N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 703962
• 分子式: C14H17N3O3S3
• 平均质量: 371.49808
• 单一同位素质量: 371.04320442
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1nc(sc1)CCC)scc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H17N3O3S3/c1-3-4-12-15-10(8-22-12)14(18)16-9-7-17(2)23(19,20)11-5-6-21-13(9)11/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,18)
• InChIKey: QHAFCAHEYCRDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9393518
• LogD (pH = 7.4): 1.939354
• Log P: 1.9393541
• 摩尔折射率: 89.6931 cm^3
• 极化性: 34.902718 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.29
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4