1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 478344
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CCc2nccnc2)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C22H23N3O3/c1-27-20-6-4-16-12-18(3-2-17(16)13-20)21-15-25(10-11-28-21)22(26)7-5-19-14-23-8-9-24-19/h2-4,6,8-9,12-14,21H,5,7,10-11,15H2,1H3
• InChIKey: WOZVPRMGZHIQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-(6-methoxy-2-naphthyl)-4-(3-pyrazin-2-ylpropanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5320841
• LogD (pH = 7.4): 1.5320885
• Log P: 1.5320886
• 摩尔折射率: 105.1153 cm^3
• 极化性: 42.204697 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.17
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5