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

• ChemBase编号: 392914
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(c(nc1)C)C)CN1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: Cn1c(cnc1C)CN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O/c1-16-22-13-19(23(16)2)14-24-10-11-25-20(15-24)12-18-8-5-7-17-6-3-4-9-21(17)18/h3-9,13,20H,10-12,14-15H2,1-2H3
• InChIKey: REJCDSHHAXUDDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0974644
• LogD (pH = 7.4): 2.7004561
• Log P: 2.9067922
• 摩尔折射率: 101.3329 cm^3
• 极化性: 40.278088 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.53
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4