N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 554895
• 分子式: C18H17ClN2O4
• 平均质量: 360.79158
• 单一同位素质量: 360.08768471
• SMILES: c1(C(=O)N(Cc2occc2)CCOc2ccc(Cl)cc2)onc(c1)C
• Canonical SMILES: Clc1ccc(cc1)OCCN(C(=O)c1onc(c1)C)Cc1ccco1
• InChI: InChI=1S/C18H17ClN2O4/c1-13-11-17(25-20-13)18(22)21(12-16-3-2-9-23-16)8-10-24-15-6-4-14(19)5-7-15/h2-7,9,11H,8,10,12H2,1H3
• InChIKey: PITPLOXGBQKDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenoxy)ethyl]-N-(furan-2-ylmethyl)-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(4-chlorophenoxy)ethyl]-N-(2-furylmethyl)-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7199678
• LogD (pH = 7.4): 2.719969
• Log P: 2.719969
• 摩尔折射率: 93.2013 cm^3
• 极化性: 35.11443 Å^3
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 7