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

• ChemBase编号: 859879
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: c1(C(=O)NCC2CN(Cc3occc3)CC2)c(c(ccc1)C)Cl
• Canonical SMILES: O=C(c1cccc(c1Cl)C)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H21ClN2O2/c1-13-4-2-6-16(17(13)19)18(22)20-10-14-7-8-21(11-14)12-15-5-3-9-23-15/h2-6,9,14H,7-8,10-12H2,1H3,(H,20,22)
• InChIKey: JDDOCYHSHYKUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21388651
• LogD (pH = 7.4): 1.9749758
• Log P: 3.034143
• 摩尔折射率: 92.4519 cm^3
• 极化性: 35.116817 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.78
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5