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

• ChemBase编号: 325722
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(CC1CCCO1)C)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-21(12-15-7-4-3-5-8-15)13-17-11-18(20-25-17)19(23)22(2)14-16-9-6-10-24-16/h3-5,7-8,11,16H,6,9-10,12-14H2,1-2H3
• InChIKey: PHEPIYNHPHIXST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(tetrahydrofuran-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): 0.4624758
• LogD (pH = 7.4): 1.863724
• Log P: 2.026094
• 摩尔折射率: 97.2873 cm^3
• 极化性: 36.814224 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.95
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7