4-(5-methylpyrazine-2-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 609625
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-15-12-23-20(13-22-15)21(25)24-9-10-26-18(14-24)11-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,12-13,18H,9-11,14H2,1H3
• InChIKey: AKHKMOZNYMIDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyrazine-2-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-(5-methylpyrazine-2-carbonyl)-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(5-methyl-2-pyrazinyl)carbonyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.19699
• LogD (pH = 7.4): 2.1969914
• Log P: 2.1969917
• 摩尔折射率: 99.398 cm^3
• 极化性: 39.415794 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.4
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3