5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 548729
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)CC1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-3-24(15-18-9-11-26-12-10-18)21(25)20-13-19(27-22-20)16-23(2)14-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,14-16H2,1-2H3
• InChIKey: NPPMOLVMMSPKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82252985
• LogD (pH = 7.4): 2.2237453
• Log P: 2.3860998
• 摩尔折射率: 107.0747 cm^3
• 极化性: 40.49208 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.67
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8