N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 437430
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)c1ccccc1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H31N3O2/c1-20-9-6-7-11-22(20)14-16-29-15-8-10-21(19-29)18-28(2)26(30)25-17-24(27-31-25)23-12-4-3-5-13-23/h3-7,9,11-13,17,21H,8,10,14-16,18-19H2,1-2H3
• InChIKey: XGEJLBFSWWFBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3515171
• LogD (pH = 7.4): 2.835146
• Log P: 4.6443796
• 摩尔折射率: 125.5926 cm^3
• 极化性: 48.790516 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: 4.25
• LOG S: -5.09
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7