N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 677320
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: N1(CC(=O)N(Cc2c(ccc(c2)Cl)OC)C)C(=O)CCC1C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CN1C(C)CCC1=O)C)Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-11-4-7-15(20)19(11)10-16(21)18(2)9-12-8-13(17)5-6-14(12)22-3/h5-6,8,11H,4,7,9-10H2,1-3H3
• InChIKey: CQEOQHAMSAWZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-2-(2-methyl-5-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.453714
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3498812
• LogD (pH = 7.4): 1.3498812
• Log P: 1.3498812
• 摩尔折射率: 85.1542 cm^3
• 极化性: 33.006176 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.75
• LOG S: -3.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5