N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 853226
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(oc2c(c1)cccc2)C(=O)NCC1CN(Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O2/c24-20(19-11-17-3-1-2-4-18(17)25-19)22-12-16-7-10-23(14-16)13-15-5-8-21-9-6-15/h1-6,8-9,11,16H,7,10,12-14H2,(H,22,24)
• InChIKey: KCVWUFJHJUMKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.492143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1035788
• LogD (pH = 7.4): 0.6594508
• Log P: 1.7178823
• 摩尔折射率: 96.7767 cm^3
• 极化性: 38.095444 Å^3
• 极化表面积: 58.37 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: 2.08
• LOG S: -2.12
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5