5-ethyl-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 376879
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(cc(oc1CC)C(=O)NCC1OCCC1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H26N2O3/c1-2-15-13(12-19-7-3-4-8-19)10-16(22-15)17(20)18-11-14-6-5-9-21-14/h10,14H,2-9,11-12H2,1H3,(H,18,20)
• InChIKey: RBVGXJYTNFBXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-(oxolan-2-ylmethyl)-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.218534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98738563
• LogD (pH = 7.4): 0.7856918
• Log P: 1.5956758
• 摩尔折射率: 86.4361 cm^3
• 极化性: 32.82568 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: 2.12
• LOG S: -3.25
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6