N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 366004
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(cc(oc1CC)C(=O)N[C@@H]1[C@H](COC1)OCC)CN1CCCC1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C18H28N2O4/c1-3-15-13(10-20-7-5-6-8-20)9-16(24-15)18(21)19-14-11-22-12-17(14)23-4-2/h9,14,17H,3-8,10-12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1
• InChIKey: USHXUXPXCJQLRE-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.295596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1945662
• LogD (pH = 7.4): 0.5784904
• Log P: 1.3879529
• 摩尔折射率: 92.3884 cm^3
• 极化性: 35.377663 Å^3
• 极化表面积: 63.94 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: 2.29
• LOG S: -3.61
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7