N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 498198
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(C(N2CCOCC2)CNC(=O)c2cc3scnc3cc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(N1CCOCC1)CNC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H21N3O3S/c1-13-2-5-17(25-13)16(22-6-8-24-9-7-22)11-20-19(23)14-3-4-15-18(10-14)26-12-21-15/h2-5,10,12,16H,6-9,11H2,1H3,(H,20,23)
• InChIKey: FCAFUVNIFURXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.637255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6934677
• LogD (pH = 7.4): 2.0255733
• Log P: 2.0319803
• 摩尔折射率: 100.0208 cm^3
• 极化性: 39.22759 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.69
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5