N-[(2,3-dimethylphenyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 509705
• 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(Cc1c(c(ccc1)C)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1cccc(c1C)C
• InChI: InChI=1S/C19H25N3O3/c1-14-5-4-6-16(15(14)2)12-21(3)19(23)18-11-17(25-20-18)13-22-7-9-24-10-8-22/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: XANSNYLORLJPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dimethylbenzyl)-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): 2.2452383
• LogD (pH = 7.4): 2.413224
• Log P: 2.4158473
• 摩尔折射率: 98.1895 cm^3
• 极化性: 36.662132 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: -0.05
• LOG S: -2.97
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5