4-(5-methylpyrazine-2-carbonyl)-2-(2-phenylethyl)morpholine

• ChemBase编号: 452829
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-14-11-20-17(12-19-14)18(22)21-9-10-23-16(13-21)8-7-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13H2,1H3
• InChIKey: AZBTVIVGMBCOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyrazine-2-carbonyl)-2-(2-phenylethyl)morpholine
• IUPAC传统名: 4-(5-methylpyrazine-2-carbonyl)-2-(2-phenylethyl)morpholine
• 别名: 4-[(5-methyl-2-pyrazinyl)carbonyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.652082
• LogD (pH = 7.4): 1.6520835
• Log P: 1.6520835
• 摩尔折射率: 87.5488 cm^3
• 极化性: 33.67365 Å^3
• 极化表面积: 55.32 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: 1.68
• LOG S: -3.71
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4