2-{2-chloro-4-[(3-acetamidopyrrolidin-1-yl)methyl]-6-methoxyphenoxy}acetamide

• ChemBase编号: 747072
• 分子式: C16H22ClN3O4
• 平均质量: 355.81658
• 单一同位素质量: 355.12988388
• SMILES: c1(c(cc(cc1OC)CN1CC(NC(=O)C)CC1)Cl)OCC(=O)N
• Canonical SMILES: COc1cc(CN2CCC(C2)NC(=O)C)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C16H22ClN3O4/c1-10(21)19-12-3-4-20(8-12)7-11-5-13(17)16(14(6-11)23-2)24-9-15(18)22/h5-6,12H,3-4,7-9H2,1-2H3,(H2,18,22)(H,19,21)
• InChIKey: IKKKJCBNPOKDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-chloro-4-[(3-acetamidopyrrolidin-1-yl)methyl]-6-methoxyphenoxy}acetamide
• IUPAC传统名: 2-{2-chloro-4-[(3-acetamidopyrrolidin-1-yl)methyl]-6-methoxyphenoxy}acetamide
• 别名: 2-(4-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-2-chloro-6-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.094562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4685267
• LogD (pH = 7.4): -0.2516715
• Log P: -0.15554991
• 摩尔折射率: 90.1989 cm^3
• 极化性: 35.28003 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.92
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7