4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 579845
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c(ncc(c1OC)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C24H28N2O3/c1-16-13-25-22(17(2)24(16)28-4)14-26-9-10-29-23(15-26)20-6-5-19-12-21(27-3)8-7-18(19)11-20/h5-8,11-13,23H,9-10,14-15H2,1-4H3
• InChIKey: DTBATCJZYGRBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(4-methoxy-3,5-dimethylpyridin-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): 2.9051034
• LogD (pH = 7.4): 3.9679666
• Log P: 4.045159
• 摩尔折射率: 114.7379 cm^3
• 极化性: 45.808075 Å^3
• 极化表面积: 43.82 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: 4.02
• LOG S: -4.49
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5