N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 320572
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)NCC2CN(CC2)CCCOC)cc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-4-9-20(26-16)18-5-7-19(8-6-18)21(24)22-14-17-10-12-23(15-17)11-3-13-25-2/h4-9,17H,3,10-15H2,1-2H3,(H,22,24)
• InChIKey: FHPJYLQQHZBMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-(5-methylfuran-2-yl)benzamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.617531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3186804
• LogD (pH = 7.4): 0.007875276
• Log P: 2.0519748
• 摩尔折射率: 104.1881 cm^3
• 极化性: 40.809147 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.31
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8