5-(2-chloro-4-methoxyphenoxymethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 369002
• 分子式: C19H23ClN2O5
• 平均质量: 394.84932
• 单一同位素质量: 394.12954953
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)OC)CC1CCCO1
• InChI: InChI=1S/C19H23ClN2O5/c1-3-22(11-14-5-4-8-25-14)19(23)17-10-15(27-21-17)12-26-18-7-6-13(24-2)9-16(18)20/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3
• InChIKey: LQSQIXAPBCNSOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7302074
• LogD (pH = 7.4): 2.7302074
• Log P: 2.7302074
• 摩尔折射率: 101.2244 cm^3
• 极化性: 38.63367 Å^3
• 极化表面积: 74.03 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: 2.84
• LOG S: -4.02
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6