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

• ChemBase编号: 502619
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(CCCN1CCOCC1)C)C
• InChI: InChI=1S/C21H29N3O4/c1-16-5-6-17(2)20(13-16)27-15-18-14-19(22-28-18)21(25)23(3)7-4-8-24-9-11-26-12-10-24/h5-6,13-14H,4,7-12,15H2,1-3H3
• InChIKey: NKUGTFDHTMQWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-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): 1.0328231
• LogD (pH = 7.4): 2.2883646
• Log P: 2.3953836
• 摩尔折射率: 108.9945 cm^3
• 极化性: 41.03505 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: 2.54
• LOG S: -2.63
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8