2-[(2-chlorophenyl)methyl]-4-[(trimethylpyrazin-2-yl)methyl]morpholine

• ChemBase编号: 436811
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: Cc1nc(C)c(nc1CN1CCOC(C1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H24ClN3O/c1-13-14(2)22-19(15(3)21-13)12-23-8-9-24-17(11-23)10-16-6-4-5-7-18(16)20/h4-7,17H,8-12H2,1-3H3
• InChIKey: XWHXNFXNJQFCMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2117617
• LogD (pH = 7.4): 2.410108
• Log P: 2.4133258
• 摩尔折射率: 96.4563 cm^3
• 极化性: 37.745007 Å^3
• 极化表面积: 38.25 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: 3.63
• LOG S: -3.81
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4