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

• ChemBase编号: 653602
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(cc1)c1oc(c(n1)CN(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C23H27N3O2/c1-17-8-10-19(11-9-17)23-25-22(18(2)28-23)16-26(15-21-7-5-13-27-21)14-20-6-3-4-12-24-20/h3-4,6,8-12,21H,5,7,13-16H2,1-2H3
• InChIKey: XCXGNRNSMKUBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[5-methyl-2-(4-methylphenyl)-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): 3.1353207
• LogD (pH = 7.4): 3.6689966
• Log P: 3.6826205
• 摩尔折射率: 120.2686 cm^3
• 极化性: 43.193172 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.67
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7