5-cyclopropyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 372284
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)c(C2CC2)ocn1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ncoc1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23-12-10-18(11-13-23)24(14-9-16-5-3-2-4-6-16)21(25)19-20(17-7-8-17)26-15-22-19/h2-6,15,17-18H,7-14H2,1H3
• InChIKey: SGYSMDZCYYINKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-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): -0.48369724
• LogD (pH = 7.4): 1.2860307
• Log P: 2.2622511
• 摩尔折射率: 102.429 cm^3
• 极化性: 38.990536 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: 2.18
• LOG S: -3.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6