5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 448888
• 分子式: C21H28ClN3O4
• 平均质量: 421.91772
• 单一同位素质量: 421.17683407
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)CCCN1CCOCC1
• InChI: InChI=1S/C21H28ClN3O4/c1-15-11-17(12-16(2)20(15)22)28-14-18-13-19(23-29-18)21(26)24(3)5-4-6-25-7-9-27-10-8-25/h11-13H,4-10,14H2,1-3H3
• InChIKey: KMUULWLSURQLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[3-(4-morpholinyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6368678
• LogD (pH = 7.4): 2.8924093
• Log P: 2.9994283
• 摩尔折射率: 113.7993 cm^3
• 极化性: 42.930393 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -2.98
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8