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

• ChemBase编号: 750632
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CCCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-21(9-5-8-16-6-3-2-4-7-16)19(23)18-14-17(25-20-18)15-22-10-12-24-13-11-22/h2-4,6-7,14H,5,8-13,15H2,1H3
• InChIKey: PCEXQCOPUZTYKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9515897
• LogD (pH = 7.4): 2.1196105
• Log P: 2.1222343
• 摩尔折射率: 97.4631 cm^3
• 极化性: 36.816364 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: -0.12
• LOG S: -2.91
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7