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

• ChemBase编号: 466949
• 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(CC1OCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)CC1CCCCO1
• InChI: InChI=1S/C21H29N3O3/c1-3-24(16-18-11-7-8-12-26-18)21(25)20-13-19(27-22-20)15-23(2)14-17-9-5-4-6-10-17/h4-6,9-10,13,18H,3,7-8,11-12,14-16H2,1-2H3
• InChIKey: KUUOVJHFONREHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(tetrahydro-2H-pyran-2-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): 1.263941
• LogD (pH = 7.4): 2.6651294
• Log P: 2.8274705
• 摩尔折射率: 106.6369 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: 1.03
• LOG S: -2.79
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8