N-methyl-2-(morpholin-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 477012
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCOCC1)C(c1nocc1)C
• InChI: InChI=1S/C17H21N3O3/c1-13(15-7-10-23-18-15)19(2)17(21)14-5-3-4-6-16(14)20-8-11-22-12-9-20/h3-7,10,13H,8-9,11-12H2,1-2H3
• InChIKey: DNIQSNXQDCFOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: N-methyl-2-(morpholin-4-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.900036
• LogD (pH = 7.4): 1.9000363
• Log P: 1.9000363
• 摩尔折射率: 88.4592 cm^3
• 极化性: 32.75424 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.27
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4