N-butyl-N,5-diethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 710790
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: c1(oc(c(c1)CN1CCCC1)CC)C(=O)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)c1oc(c(c1)CN1CCCC1)CC)CC
• InChI: InChI=1S/C18H30N2O2/c1-4-7-12-20(6-3)18(21)17-13-15(16(5-2)22-17)14-19-10-8-9-11-19/h13H,4-12,14H2,1-3H3
• InChIKey: QEDZEYCAMCCRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N,5-diethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-butyl-N,5-diethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-butyl-N,5-diethyl-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.50067174
• LogD (pH = 7.4): 2.2736607
• Log P: 3.0814698
• 摩尔折射率: 91.7003 cm^3
• 极化性: 34.687077 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.29
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8