N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 592179
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N3O3S/c23-19(14-11-15(25-13-14)12-22-7-9-24-10-8-22)20-6-5-18-21-16-3-1-2-4-17(16)26-18/h1-4,11,13H,5-10,12H2,(H,20,23)
• InChIKey: DGJTVXKBAMFRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.919041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.67433
• LogD (pH = 7.4): 1.9993715
• Log P: 2.0055833
• 摩尔折射率: 99.7509 cm^3
• 极化性: 39.301308 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6