N-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide

• ChemBase编号: 410634
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: N1(C(=O)CC(=O)Nc2c(c(Cl)ccc2)C)CC(CC1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C16H22ClN3O2/c1-11-13(17)5-4-6-14(11)18-15(21)9-16(22)20-8-7-12(10-20)19(2)3/h4-6,12H,7-10H2,1-3H3,(H,18,21)
• InChIKey: XAURDIDTFFTYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide
• 别名: N-(3-chloro-2-methylphenyl)-3-[3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.073619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2685939
• LogD (pH = 7.4): 0.40156302
• Log P: 1.8279066
• 摩尔折射率: 89.3124 cm^3
• 极化性: 33.754684 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4