{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 753755
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1oc(nc1CN(Cc1ccccn1)CC1CCCO1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-21-27(20-31(19-26-11-7-17-32-26)18-25-10-5-6-16-29-25)30-28(33-21)24-14-12-23(13-15-24)22-8-3-2-4-9-22/h2-6,8-10,12-16,26H,7,11,17-20H2,1H3
• InChIKey: CWZGSMRVAQIJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.270488
• LogD (pH = 7.4): 4.8028593
• Log P: 4.8164244
• 摩尔折射率: 140.3636 cm^3
• 极化性: 52.44335 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.08
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8