2-(2,2-diphenylethyl)-4-[(2-ethylpyrimidin-4-yl)methyl]morpholine

• ChemBase编号: 854406
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: N1(Cc2nc(ncc2)CC)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-2-25-26-14-13-22(27-25)18-28-15-16-29-23(19-28)17-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,23-24H,2,15-19H2,1H3
• InChIKey: ZWSURRNITZPSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-[(2-ethylpyrimidin-4-yl)methyl]morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-[(2-ethylpyrimidin-4-yl)methyl]morpholine
• 别名: 2-(2,2-diphenylethyl)-4-[(2-ethyl-4-pyrimidinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5285063
• LogD (pH = 7.4): 4.9395394
• Log P: 4.948361
• 摩尔折射率: 117.351 cm^3
• 极化性: 45.67275 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.01
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7