2-[(3-methoxyphenyl)methyl]-4-[(trimethylpyrazin-2-yl)methyl]morpholine

• ChemBase编号: 670462
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1nc(C)c(nc1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-15(2)22-20(16(3)21-14)13-23-8-9-25-19(12-23)11-17-6-5-7-18(10-17)24-4/h5-7,10,19H,8-9,11-13H2,1-4H3
• InChIKey: YWDQQXPCQSXZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-[(trimethylpyrazin-2-yl)methyl]morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-[(trimethylpyrazin-2-yl)methyl]morpholine
• 别名: 2-(3-methoxybenzyl)-4-[(3,5,6-trimethyl-2-pyrazinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1306875
• LogD (pH = 7.4): 1.639107
• Log P: 1.6516098
• 摩尔折射率: 98.1147 cm^3
• 极化性: 38.400734 Å^3
• 极化表面积: 47.48 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: 2.84
• LOG S: -3.14
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4