4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(2,2-diphenylethyl)morpholine

• ChemBase编号: 417422
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(n(c(nc1)C)C)CN1CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: Cn1c(cnc1C)CN1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-19-25-16-22(26(19)2)17-27-13-14-28-23(18-27)15-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,23-24H,13-15,17-18H2,1-2H3
• InChIKey: SATIQVKPWATGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(2,2-diphenylethyl)morpholine
• IUPAC传统名: 4-[(2,3-dimethylimidazol-4-yl)methyl]-2-(2,2-diphenylethyl)morpholine
• 别名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(2,2-diphenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1393142
• LogD (pH = 7.4): 3.601041
• Log P: 3.7827072
• 摩尔折射率: 114.1273 cm^3
• 极化性: 44.188927 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.23
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6