N-{4-chloro-3-[3-(diethylamino)pyrrolidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 745025
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cc(ccc1Cl)NC(=O)C)CC
• InChI: InChI=1S/C17H24ClN3O2/c1-4-20(5-2)14-8-9-21(11-14)17(23)15-10-13(19-12(3)22)6-7-16(15)18/h6-7,10,14H,4-5,8-9,11H2,1-3H3,(H,19,22)
• InChIKey: AYPQEJARINYKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-3-[3-(diethylamino)pyrrolidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-chloro-3-[3-(diethylamino)pyrrolidine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-chloro-3-{[3-(diethylamino)pyrrolidin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.00925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5511986
• LogD (pH = 7.4): -0.16193163
• Log P: 1.7934556
• 摩尔折射率: 94.6805 cm^3
• 极化性: 35.46696 Å^3
• 极化表面积: 52.65 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: 2.5
• LOG S: -3.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5