4-[(2-methoxypyrimidin-5-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 351353
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(ncc(CN2CC(Cc3c4c(ccc3)cccc4)OCC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-25-21-22-12-16(13-23-21)14-24-9-10-26-19(15-24)11-18-7-4-6-17-5-2-3-8-20(17)18/h2-8,12-13,19H,9-11,14-15H2,1H3
• InChIKey: SUUCQZHZJLJUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxypyrimidin-5-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-[(2-methoxypyrimidin-5-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(2-methoxy-5-pyrimidinyl)methyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5121858
• LogD (pH = 7.4): 3.324538
• Log P: 3.3561246
• 摩尔折射率: 102.2367 cm^3
• 极化性: 40.645164 Å^3
• 极化表面积: 47.48 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: 2.54
• LOG S: -2.91
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5