5-{[benzyl(methyl)amino]methyl}-N-cycloheptyl-N-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 572861
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(C2CCCCCC2)CC)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C1CCCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-3-25(19-13-9-4-5-10-14-19)22(26)21-15-20(27-23-21)17-24(2)16-18-11-7-6-8-12-18/h6-8,11-12,15,19H,3-5,9-10,13-14,16-17H2,1-2H3
• InChIKey: YHKBDMKOUSACOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-cycloheptyl-N-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-cycloheptyl-N-ethyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-cycloheptyl-N-ethylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.644671
• LogD (pH = 7.4): 4.0458264
• Log P: 4.2081523
• 摩尔折射率: 109.3964 cm^3
• 极化性: 41.637554 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7