4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(3-phenylpropyl)morpholine

• ChemBase编号: 729162
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(c(nc1)C)C)CN1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Cn1c(cnc1C)CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N3O/c1-16-20-13-18(21(16)2)14-22-11-12-23-19(15-22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,13,19H,6,9-12,14-15H2,1-2H3
• InChIKey: FYZLKBRAPWIUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(3-phenylpropyl)morpholine
• IUPAC传统名: 4-[(2,3-dimethylimidazol-4-yl)methyl]-2-(3-phenylpropyl)morpholine
• 别名: 4-[(1,2-dimethyl-1H-imidazol-5-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): 1.1219852
• LogD (pH = 7.4): 2.6194131
• Log P: 2.8064528
• 摩尔折射率: 94.0847 cm^3
• 极化性: 36.415257 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: 3.0
• LOG S: -3.29
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6