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

• ChemBase编号: 442287
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(oc(cc1)OC)C(=O)NCC1CN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: COc1ccc(o1)C(=O)NCC1CCN(C1)Cc1ccccc1C#N
• InChI: InChI=1S/C19H21N3O3/c1-24-18-7-6-17(25-18)19(23)21-11-14-8-9-22(12-14)13-16-5-3-2-4-15(16)10-20/h2-7,14H,8-9,11-13H2,1H3,(H,21,23)
• InChIKey: GBSJOJFYPBKVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methoxyfuran-2-carboxamide
• 别名: N-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 14.006794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42296195
• LogD (pH = 7.4): 1.2654145
• Log P: 1.7043928
• 摩尔折射率: 94.044 cm^3
• 极化性: 35.833523 Å^3
• 极化表面积: 78.5 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: 1.2
• LOG S: -2.96
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 6