5-cyclopropyl-N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 344208
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(C(CN(C)C)c2ccccc2)C)c(C2CC2)ocn1
• Canonical SMILES: CN(CC(N(C(=O)c1ncoc1C1CC1)C)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O2/c1-20(2)11-15(13-7-5-4-6-8-13)21(3)18(22)16-17(14-9-10-14)23-12-19-16/h4-8,12,14-15H,9-11H2,1-3H3
• InChIKey: SIIKOCJYEOGGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(dimethylamino)-1-phenylethyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54755205
• LogD (pH = 7.4): 1.2250938
• Log P: 2.0251954
• 摩尔折射率: 89.9122 cm^3
• 极化性: 34.192936 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.59
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6