N-(4-chloro-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}phenyl)acetamide

• ChemBase编号: 402550
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(ccc(c2)NC(=O)C)Cl)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CCCC1c1onc(n1)C(C)C)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-10(2)16-21-17(26-22-16)15-5-4-8-23(15)18(25)13-9-12(20-11(3)24)6-7-14(13)19/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,20,24)
• InChIKey: KQPFKQVXULTIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}phenyl)acetamide
• IUPAC传统名: N-{4-chloro-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-chloro-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.008662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.076427
• LogD (pH = 7.4): 3.0764267
• Log P: 3.076427
• 摩尔折射率: 100.2654 cm^3
• 极化性: 36.80765 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.9
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4