N-(2-ethoxyethyl)-5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 634674
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: s1c(C2N(Cc3oc(cc3)CO)CCC2)ccc1C(=O)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(o1)CO
• InChI: InChI=1S/C19H26N2O4S/c1-2-24-11-9-20-19(23)18-8-7-17(26-18)16-4-3-10-21(16)12-14-5-6-15(13-22)25-14/h5-8,16,22H,2-4,9-13H2,1H3,(H,20,23)
• InChIKey: PUWDYWCMUZQURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyethyl)-5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-ethoxyethyl)-5-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(2-ethoxyethyl)-5-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.512052
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.228484
• LogD (pH = 7.4): 1.4021289
• Log P: 1.7470478
• 摩尔折射率: 101.95 cm^3
• 极化性: 38.853085 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.37
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 9