5-(morpholin-4-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}furan-3-carboxamide

• ChemBase编号: 470018
• 分子式: C13H17F3N2O3S
• 平均质量: 338.3458896
• 单一同位素质量: 338.09119807
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCSC(F)(F)F
• InChI: InChI=1S/C13H17F3N2O3S/c14-13(15,16)22-6-1-17-12(19)10-7-11(21-9-10)8-18-2-4-20-5-3-18/h7,9H,1-6,8H2,(H,17,19)
• InChIKey: BQCIQXCDVIRSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-{2-[(trifluoromethyl)thio]ethyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.913378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6324438
• LogD (pH = 7.4): 1.9573731
• Log P: 1.9635834
• 摩尔折射率: 77.3937 cm^3
• 极化性: 28.8392 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.25
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7