2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase编号: 759513
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CC(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C15H19N3OS2/c1-9(15-18-12-5-3-4-6-13(12)21-15)16-14(19)7-11-8-20-10(2)17-11/h8-9H,3-7H2,1-2H3,(H,16,19)
• InChIKey: VJPBTZSOIXQEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.694324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6775289
• LogD (pH = 7.4): 2.679218
• Log P: 2.6792417
• 摩尔折射率: 84.0 cm^3
• 极化性: 32.330666 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.07
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4