2-[(3-methoxyphenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)morpholine

• ChemBase编号: 314894
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-10-20-17(11-19-13)18(22)21-6-7-24-16(12-21)9-14-4-3-5-15(8-14)23-2/h3-5,8,10-11,16H,6-7,9,12H2,1-2H3
• InChIKey: ZQAZYQMQKFXFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-(5-methylpyrazine-2-carbonyl)morpholine
• 别名: 2-(3-methoxybenzyl)-4-[(5-methyl-2-pyrazinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0498421
• LogD (pH = 7.4): 1.0498435
• Log P: 1.0498435
• 摩尔折射率: 89.411 cm^3
• 极化性: 34.438053 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.09
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3