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

• ChemBase编号: 394612
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(nc(c(o1)C)CN(Cc1ncccc1)CC1OCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN(Cc1ccccn1)CC1CCCO1)c1cccc2c1cccc2
• InChI: InChI=1S/C26H27N3O2/c1-19-25(28-26(31-19)24-13-6-9-20-8-2-3-12-23(20)24)18-29(17-22-11-7-15-30-22)16-21-10-4-5-14-27-21/h2-6,8-10,12-14,22H,7,11,15-18H2,1H3
• InChIKey: BKBOBIGFMJGRAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[5-methyl-2-(1-naphthyl)-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): 3.6162195
• LogD (pH = 7.4): 4.14526
• Log P: 4.1586757
• 摩尔折射率: 131.6776 cm^3
• 极化性: 48.98958 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: 4.05
• LOG S: -4.17
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7