N-[(1-methylpiperidin-3-yl)methyl]-5-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 418410
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)c(onc1)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnoc1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-27-15-8-11-21(18-27)19-28(16-14-20-9-4-2-5-10-20)25(29)23-17-26-30-24(23)22-12-6-3-7-13-22/h2-7,9-10,12-13,17,21H,8,11,14-16,18-19H2,1H3
• InChIKey: MPDCGAGCPVFPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-5-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-5-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-5-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): 0.71602464
• LogD (pH = 7.4): 2.4197848
• Log P: 3.7451081
• 摩尔折射率: 120.9234 cm^3
• 极化性: 47.105133 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: 2.92
• LOG S: -4.63
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7