N-[1-(diethylcarbamoyl)azepan-3-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 554684
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: C(=O)(N1CC(NC(=O)c2cc3scnc3cc2)CCCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCCCC(C1)NC(=O)c1ccc2c(c1)scn2)CC
• InChI: InChI=1S/C19H26N4O2S/c1-3-22(4-2)19(25)23-10-6-5-7-15(12-23)21-18(24)14-8-9-16-17(11-14)26-13-20-16/h8-9,11,13,15H,3-7,10,12H2,1-2H3,(H,21,24)
• InChIKey: ZRXMFYQVQWINNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(diethylcarbamoyl)azepan-3-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[1-(diethylcarbamoyl)azepan-3-yl]-1,3-benzothiazole-6-carboxamide
• 别名: N-{1-[(diethylamino)carbonyl]azepan-3-yl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.738635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1708076
• LogD (pH = 7.4): 2.1708817
• Log P: 2.1708827
• 摩尔折射率: 103.1736 cm^3
• 极化性: 40.336163 Å^3
• 极化表面积: 65.54 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: 2.62
• LOG S: -4.17
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4