2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 668736
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nonc1C)CC(=O)NCC1CN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Cc1nonc1C)NCC1CCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-3-5-15(8-13)11-22-7-6-16(12-22)10-19-18(23)9-17-14(2)20-24-21-17/h3-5,8,16H,6-7,9-12H2,1-2H3,(H,19,23)
• InChIKey: KWNFETMDLXANIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-{[1-(3-methylbenzyl)pyrrolidin-3-yl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.282538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8212326
• LogD (pH = 7.4): -0.31488726
• Log P: 1.4560828
• 摩尔折射率: 93.8977 cm^3
• 极化性: 35.30296 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.32
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6