4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 473941
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(c2cc(ncn2)COC)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H23N3O3/c1-25-13-18-11-21(23-14-22-18)24-7-8-27-20(12-24)17-4-3-16-10-19(26-2)6-5-15(16)9-17/h3-6,9-11,14,20H,7-8,12-13H2,1-2H3
• InChIKey: YIOMCQHLFSQFGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.095619
• LogD (pH = 7.4): 3.1068852
• Log P: 3.1070306
• 摩尔折射率: 104.78 cm^3
• 极化性: 40.982204 Å^3
• 极化表面积: 56.71 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: 2.48
• LOG S: -3.98
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5