2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 830750
• 分子式: C15H16N4OS3
• 平均质量: 364.50874
• 单一同位素质量: 364.04862415
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C15H16N4OS3/c1-9-17-12-5-4-11(8-13(12)22-9)14(20)16-6-3-7-21-15-19-18-10(2)23-15/h4-5,8H,3,6-7H2,1-2H3,(H,16,20)
• InChIKey: NQGCBXCQGQMQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-benzothiazole-6-carboxamide
• 别名: 2-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.677386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2787678
• LogD (pH = 7.4): 2.2793262
• Log P: 2.2793334
• 摩尔折射率: 96.5522 cm^3
• 极化性: 37.11484 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6