N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 398606
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(CN(C(=O)c2oc(cc2)Oc2ccccc2)C)c(onc1C)C
• Canonical SMILES: O=C(N(Cc1c(C)noc1C)C)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H18N2O4/c1-12-15(13(2)24-19-12)11-20(3)18(21)16-9-10-17(23-16)22-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
• InChIKey: RTGWKIUJJQBNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-5-phenoxyfuran-2-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-5-phenoxy-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3409705
• LogD (pH = 7.4): 2.3410125
• Log P: 2.3410132
• 摩尔折射率: 88.6106 cm^3
• 极化性: 33.182487 Å^3
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.36
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 5