2-(6-methoxynaphthalen-2-yl)-4-(2-methylpyrimidin-4-yl)morpholine

• ChemBase编号: 335218
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)ccnc1C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ccnc(n1)C
• InChI: InChI=1S/C20H21N3O2/c1-14-21-8-7-20(22-14)23-9-10-25-19(13-23)17-4-3-16-12-18(24-2)6-5-15(16)11-17/h3-8,11-12,19H,9-10,13H2,1-2H3
• InChIKey: QXMKURWYCUWTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(2-methylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(2-methylpyrimidin-4-yl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-(2-methylpyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8705626
• LogD (pH = 7.4): 3.6511288
• Log P: 3.6822476
• 摩尔折射率: 98.3595 cm^3
• 极化性: 38.38856 Å^3
• 极化表面积: 47.48 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: 3.02
• LOG S: -4.22
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3