N-methyl-2-(morpholin-4-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 704408
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(Cc2cc(no2)C(C)C)C)c(N2CCOCC2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCOCC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)17-12-15(25-20-17)13-21(3)19(23)16-6-4-5-7-18(16)22-8-10-24-11-9-22/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: DEHQZUOOHVUZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-(morpholin-4-yl)benzamide
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-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): 2.5446908
• LogD (pH = 7.4): 2.5446935
• Log P: 2.5446935
• 摩尔折射率: 98.1579 cm^3
• 极化性: 36.347523 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.5
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5