3-({1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 317444
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1onc(c1)C
• InChI: InChI=1S/C18H21N3O3/c1-12-7-16(24-20-12)10-17(22)21-6-5-14(11-21)8-13-3-2-4-15(9-13)18(19)23/h2-4,7,9,14H,5-6,8,10-11H2,1H3,(H2,19,23)
• InChIKey: FTDRTUQWEHMXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(3-methylisoxazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8670981
• LogD (pH = 7.4): 0.8671035
• Log P: 0.8671035
• 摩尔折射率: 90.6792 cm^3
• 极化性: 33.89318 Å^3
• 极化表面积: 89.43 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.23
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5