4-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)morpholine

• ChemBase编号: 744500
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(ccn1)C)CN1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-20-11-10-19-18(20)15-21-12-13-22-17(14-21)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,17H,5,8-9,12-15H2,1H3
• InChIKey: GSDIPYZZRCFCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)morpholine
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-2-(3-phenylpropyl)morpholine
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-phenylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1026936
• LogD (pH = 7.4): 2.8091917
• Log P: 2.8365533
• 摩尔折射率: 89.0935 cm^3
• 极化性: 34.65057 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: 2.73
• LOG S: -3.17
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6