N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 831421
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-20(8-7-15-5-3-2-4-6-15)18(22)17-13-16(24-19-17)14-21-9-11-23-12-10-21/h2-6,13H,7-12,14H2,1H3
• InChIKey: COUJNGKFVMTFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-(2-phenylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5070226
• LogD (pH = 7.4): 1.6750418
• Log P: 1.6776657
• 摩尔折射率: 92.8621 cm^3
• 极化性: 34.978363 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.44
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6