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

• ChemBase编号: 617481
• 分子式: C27H24N4O2
• 平均质量: 436.50506
• 单一同位素质量: 436.18992603
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C27H24N4O2/c1-19-26(18-31(2)17-20-11-12-24-25(15-20)29-14-13-28-24)30-27(32-19)21-7-6-10-23(16-21)33-22-8-4-3-5-9-22/h3-16H,17-18H2,1-2H3
• InChIKey: BTXPMTDZEYANHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})(quinoxalin-6-ylmethyl)amine
• 别名: N-methyl-1-[5-methyl-2-(3-phenoxyphenyl)-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): 2.9597118
• LogD (pH = 7.4): 4.479186
• Log P: 4.71293
• 摩尔折射率: 137.285 cm^3
• 极化性: 51.10411 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.0
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7