4-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 765860
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc(cc(n1)C)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H25N3O2/c1-15-10-16(2)24-22(23-15)14-25-8-9-27-21(13-25)19-5-4-18-12-20(26-3)7-6-17(18)11-19/h4-7,10-12,21H,8-9,13-14H2,1-3H3
• InChIKey: QDLHCOIVCUPGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.998004
• LogD (pH = 7.4): 3.1430857
• Log P: 3.1452875
• 摩尔折射率: 106.2294 cm^3
• 极化性: 42.397545 Å^3
• 极化表面积: 47.48 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: 3.98
• LOG S: -4.24
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4