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

• ChemBase编号: 630503
• 分子式: C26H23N3O
• 平均质量: 393.48032
• 单一同位素质量: 393.18411237
• SMILES: c1(nc(c(o1)C)CN(Cc1c2c(ncc1)cccc2)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C26H23N3O/c1-18-25(17-29(2)16-20-14-15-27-24-13-6-5-11-22(20)24)28-26(30-18)23-12-7-9-19-8-3-4-10-21(19)23/h3-15H,16-17H2,1-2H3
• InChIKey: AJTZLFIOEVBIFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})(quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})(quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9555502
• LogD (pH = 7.4): 4.627818
• Log P: 5.0339417
• 摩尔折射率: 130.0233 cm^3
• 极化性: 49.321445 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5