N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 396172
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CC(CNC(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCN(C1)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C20H22N2O3/c1-14-16-5-2-3-6-17(16)25-19(14)13-22-9-8-15(12-22)11-21-20(23)18-7-4-10-24-18/h2-7,10,15H,8-9,11-13H2,1H3,(H,21,23)
• InChIKey: PHQPTRWOXJGJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.72442603
• LogD (pH = 7.4): 0.83593374
• Log P: 2.5092227
• 摩尔折射率: 96.3657 cm^3
• 极化性: 37.609356 Å^3
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.025761

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.14
• 极化表面积: 58.62 Å^2
• 可自由旋转的化学键: 5