5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(diethylamino)ethyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 464950
• 分子式: C19H26ClN3O4
• 平均质量: 395.88044
• 单一同位素质量: 395.16118401
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)OC)C)CC
• InChI: InChI=1S/C19H26ClN3O4/c1-5-23(6-2)10-9-22(3)19(24)17-12-15(27-21-17)13-26-18-8-7-14(25-4)11-16(18)20/h7-8,11-12H,5-6,9-10,13H2,1-4H3
• InChIKey: NCMQUSRITIVOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(diethylamino)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(diethylamino)ethyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(diethylamino)ethyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5203453
• LogD (pH = 7.4): 1.06693
• Log P: 2.6870708
• 摩尔折射率: 105.7374 cm^3
• 极化性: 40.14427 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.41
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6