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

• ChemBase编号: 356959
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(Cc2occc2)CC(CNC(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H21N3O3/c1-22-16-9-14(4-6-18-16)17(21)19-10-13-5-7-20(11-13)12-15-3-2-8-23-15/h2-4,6,8-9,13H,5,7,10-12H2,1H3,(H,19,21)
• InChIKey: FIRHUMOGPWISMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.683301
• LogD (pH = 7.4): 0.077992804
• Log P: 1.1357907
• 摩尔折射率: 87.2257 cm^3
• 极化性: 33.10537 Å^3
• 极化表面积: 67.6 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: 0.94
• LOG S: -2.3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6