5-(morpholin-4-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]furan-3-carboxamide

• ChemBase编号: 734537
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)NC(Cc2cscc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CC(NC(=O)c1coc(c1)CN1CCOCC1)Cc1cscc1
• InChI: InChI=1S/C17H22N2O3S/c1-13(8-14-2-7-23-12-14)18-17(20)15-9-16(22-11-15)10-19-3-5-21-6-4-19/h2,7,9,11-13H,3-6,8,10H2,1H3,(H,18,20)
• InChIKey: FZDPAWCWYQTDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]furan-3-carboxamide
• 别名: N-[1-methyl-2-(3-thienyl)ethyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.035511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7098354
• LogD (pH = 7.4): 2.0346494
• Log P: 2.0408564
• 摩尔折射率: 90.9334 cm^3
• 极化性: 34.523544 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: 1.22
• LOG S: -2.68
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6