4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 450239
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C23H26N2O4/c1-26-19-7-6-16-12-18(5-4-17(16)13-19)22-15-25(10-11-29-22)14-20-23(28-3)21(27-2)8-9-24-20/h4-9,12-13,22H,10-11,14-15H2,1-3H3
• InChIKey: YVJJORUZBHGSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-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): 2.4705164
• LogD (pH = 7.4): 2.8525858
• Log P: 2.8606448
• 摩尔折射率: 111.1187 cm^3
• 极化性: 44.775272 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.94
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6