N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 568078
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(C2CNCC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CNCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-25(15-20-13-21(24-27-20)16-6-3-2-4-7-16)22(26)18-9-5-8-17(12-18)19-10-11-23-14-19/h2-9,12-13,19,23H,10-11,14-15H2,1H3
• InChIKey: QYAVOTBLASARKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18698524
• LogD (pH = 7.4): 0.0130778225
• Log P: 3.0517836
• 摩尔折射率: 106.3691 cm^3
• 极化性: 41.470165 Å^3
• 极化表面积: 58.37 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: 1.12
• LOG S: -2.79
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5