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

• ChemBase编号: 460516
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-19(12-14-5-3-2-4-6-14)17(21)16-11-15(23-18-16)13-20-7-9-22-10-8-20/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: CIFMDPWPIGRVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-methyl-5-(morpholin-4-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): 1.2183956
• LogD (pH = 7.4): 1.3863813
• Log P: 1.3890045
• 摩尔折射率: 88.1071 cm^3
• 极化性: 33.13939 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.97
• LOG S: -1.98
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5