methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine

• ChemBase编号: 389360
• 分子式: C25H22N4O
• 平均质量: 394.46838
• 单一同位素质量: 394.17936134
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C25H22N4O/c1-17-24(16-29(2)15-18-7-10-22-23(13-18)27-12-11-26-22)28-25(30-17)21-9-8-19-5-3-4-6-20(19)14-21/h3-14H,15-16H2,1-2H3
• InChIKey: BIMONUSTZUDRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]-N-(6-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4469435
• LogD (pH = 7.4): 3.9675303
• Log P: 4.20212
• 摩尔折射率: 127.4944 cm^3
• 极化性: 48.372356 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 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: -4.72
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5