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

• ChemBase编号: 520038
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(ccn1)C)CN1CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-19-10-9-18-17(19)14-20-11-12-21-16(13-20)8-7-15-5-3-2-4-6-15/h2-6,9-10,16H,7-8,11-14H2,1H3
• InChIKey: KOYYSGSNXWEONQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6655115
• LogD (pH = 7.4): 2.3650806
• Log P: 2.3919847
• 摩尔折射率: 84.4925 cm^3
• 极化性: 32.806114 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.72
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5