N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-5-methoxyfuran-2-carboxamide

• ChemBase编号: 678647
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(oc(cc1)OC)C(=O)NCC1CN(Cc2oc(c(c2)C)C)CC1
• Canonical SMILES: COc1ccc(o1)C(=O)NCC1CCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C18H24N2O4/c1-12-8-15(23-13(12)2)11-20-7-6-14(10-20)9-19-18(21)16-4-5-17(22-3)24-16/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,19,21)
• InChIKey: OFDJUFXMKPTDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-5-methoxyfuran-2-carboxamide
• 别名: N-({1-[(4,5-dimethyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 14.006795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2988834
• LogD (pH = 7.4): 0.4418108
• Log P: 1.621526
• 摩尔折射率: 90.9042 cm^3
• 极化性: 34.422493 Å^3
• 极化表面积: 67.85 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.2
• 极化表面积: 67.85 Å^2
• 可自由旋转的化学键: 6