N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 452585
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)C(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-14(2)18-11-17(20-24-18)19(23)21(3)12-15-9-10-22(13-15)16-7-5-4-6-8-16/h4-8,11,14-15H,9-10,12-13H2,1-3H3
• InChIKey: UNWUPCFZMNBUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9326923
• LogD (pH = 7.4): 3.0819283
• Log P: 3.0842056
• 摩尔折射率: 96.2129 cm^3
• 极化性: 35.656868 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.54
• LOG S: -3.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5