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

• ChemBase编号: 686995
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(CC1CCCO1)C)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-22(11-10-16-7-4-3-5-8-16)14-18-13-19(21-26-18)20(24)23(2)15-17-9-6-12-25-17/h3-5,7-8,13,17H,6,9-12,14-15H2,1-2H3
• InChIKey: STEGNACRUIUWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[methyl(2-phenylethyl)amino]methyl}-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[methyl(2-phenylethyl)amino]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): 0.067277014
• LogD (pH = 7.4): 1.7908372
• Log P: 2.3147552
• 摩尔折射率: 102.0423 cm^3
• 极化性: 38.579464 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: 0.17
• LOG S: -3.26
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8