N-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 381490
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)c(noc1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1conc1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-27-15-12-21(13-16-27)18-28(17-14-20-8-4-2-5-9-20)25(29)23-19-30-26-24(23)22-10-6-3-7-11-22/h2-11,19,21H,12-18H2,1H3
• InChIKey: NKDYICRJSMOZCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-N-(2-phenylethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99257547
• LogD (pH = 7.4): 2.6071231
• Log P: 4.1694007
• 摩尔折射率: 120.7727 cm^3
• 极化性: 47.10037 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.41
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7