N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 676797
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c2OCCc2ccc1)C(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H22N2O3/c22-19(17-5-1-3-15-7-10-24-18(15)17)20-11-14-6-8-21(12-14)13-16-4-2-9-23-16/h1-5,9,14H,6-8,10-13H2,(H,20,22)
• InChIKey: DXEGLZQNZHDTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.181551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0235145
• LogD (pH = 7.4): 0.73724866
• Log P: 1.7988942
• 摩尔折射率: 92.3787 cm^3
• 极化性: 35.02114 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.04
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5