4-(3,6-dimethylpyrazin-2-yl)-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 429250
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(N2CC(OCC2)Cc2cc(OC)ccc2)nc(cnc1C)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C18H23N3O2/c1-13-11-19-14(2)18(20-13)21-7-8-23-17(12-21)10-15-5-4-6-16(9-15)22-3/h4-6,9,11,17H,7-8,10,12H2,1-3H3
• InChIKey: YDYFLOMZERBODA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1993334
• LogD (pH = 7.4): 2.1998656
• Log P: 2.1998723
• 摩尔折射率: 90.2448 cm^3
• 极化性: 34.409176 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.24
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3