N-(1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 572767
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: c1(c(c(cc(c1)Cl)OC)OC(C)C)CN1CC(NC(=O)C)CC1
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C)C)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C17H25ClN2O3/c1-11(2)23-17-13(7-14(18)8-16(17)22-4)9-20-6-5-15(10-20)19-12(3)21/h7-8,11,15H,5-6,9-10H2,1-4H3,(H,19,21)
• InChIKey: FOVHITYJIWDWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-{1-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-(5-chloro-2-isopropoxy-3-methoxybenzyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.78889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7892245
• LogD (pH = 7.4): 1.8789517
• Log P: 1.9467924
• 摩尔折射率: 91.4595 cm^3
• 极化性: 35.82195 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6