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

• ChemBase编号: 738984
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1sccc1C
• InChI: InChI=1S/C17H22N2O3S/c1-13-3-9-23-16(13)2-4-18-17(20)14-10-15(22-12-14)11-19-5-7-21-8-6-19/h3,9-10,12H,2,4-8,11H2,1H3,(H,18,20)
• InChIKey: WRBURTITDJXMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.919836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9389869
• LogD (pH = 7.4): 2.2639315
• Log P: 2.2701423
• 摩尔折射率: 91.4503 cm^3
• 极化性: 34.44374 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.77
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6