N-(4-chloro-3-methoxyphenyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 474262
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(onc(c1)C)C1N(CC(=O)Nc2cc(c(cc2)Cl)OC)CCC1
• Canonical SMILES: COc1cc(ccc1Cl)NC(=O)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C17H20ClN3O3/c1-11-8-16(24-20-11)14-4-3-7-21(14)10-17(22)19-12-5-6-13(18)15(9-12)23-2/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,19,22)
• InChIKey: HYSDDKIOFQTTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methoxyphenyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(4-chloro-3-methoxyphenyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetamide
• 别名: N-(4-chloro-3-methoxyphenyl)-2-[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.159513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0686876
• LogD (pH = 7.4): 2.0973418
• Log P: 2.1547825
• 摩尔折射率: 93.3528 cm^3
• 极化性: 35.160007 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.89
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5