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

• ChemBase编号: 754125
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H21N3O3/c1-24-17-6-5-14-9-16(4-3-15(14)10-17)18-12-23(7-8-26-18)19-11-20(25-2)22-13-21-19/h3-6,9-11,13,18H,7-8,12H2,1-2H3
• InChIKey: LLWOJVCGMZQJRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5230582
• LogD (pH = 7.4): 3.5857067
• Log P: 3.5865684
• 摩尔折射率: 100.5118 cm^3
• 极化性: 39.12991 Å^3
• 极化表面积: 56.71 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: 3.55
• LOG S: -4.79
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4