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

• ChemBase编号: 748454
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: C(=O)(c1cc(c(cc1)O)Cl)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H19ClN2O3/c18-15-8-13(3-4-16(15)21)17(22)19-9-12-5-6-20(10-12)11-14-2-1-7-23-14/h1-4,7-8,12,21H,5-6,9-11H2,(H,19,22)
• InChIKey: FPMPWHOFOZXVSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.956989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3154367
• LogD (pH = 7.4): 0.952738
• Log P: 0.96701366
• 摩尔折射率: 89.3916 cm^3
• 极化性: 33.989876 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.33
• LOG S: -3.05
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5