N-methyl-1-phenyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 383317
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(C1(c2ccccc2)CCCC1)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)C1(CCCC1)c1ccccc1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C22H23N3O2/c1-25(16-19-15-20(24-27-19)17-9-13-23-14-10-17)21(26)22(11-5-6-12-22)18-7-3-2-4-8-18/h2-4,7-10,13-15H,5-6,11-12,16H2,1H3
• InChIKey: QQUHAVYPBSBQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-phenyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: N-methyl-1-phenyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}cyclopentane-1-carboxamide
• 别名: N-methyl-1-phenyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.595445
• LogD (pH = 7.4): 3.6001778
• Log P: 3.6002386
• 摩尔折射率: 103.9959 cm^3
• 极化性: 41.18005 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5