5-(morpholin-4-ylmethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]furan-3-carboxamide

• ChemBase编号: 542042
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCSc1ccccn1
• InChI: InChI=1S/C17H21N3O3S/c21-17(19-5-10-24-16-3-1-2-4-18-16)14-11-15(23-13-14)12-20-6-8-22-9-7-20/h1-4,11,13H,5-10,12H2,(H,19,21)
• InChIKey: UJXRYBIJECIYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-[2-(2-pyridinylthio)ethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.913268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0430324
• LogD (pH = 7.4): 1.3714875
• Log P: 1.3777428
• 摩尔折射率: 95.2489 cm^3
• 极化性: 36.183743 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7