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

• ChemBase编号: 507975
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(c2cc(ncn2)C)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc(c1)C
• InChI: InChI=1S/C20H21N3O2/c1-14-9-20(22-13-21-14)23-7-8-25-19(12-23)17-4-3-16-11-18(24-2)6-5-15(16)10-17/h3-6,9-11,13,19H,7-8,12H2,1-2H3
• InChIKey: VZPMJFQGIYUQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(6-methylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(6-methylpyrimidin-4-yl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-(6-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): 2.7319777
• LogD (pH = 7.4): 3.2670746
• Log P: 3.2811522
• 摩尔折射率: 98.3266 cm^3
• 极化性: 38.38712 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: 3.2
• LOG S: -4.38
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3