2-(6-methoxynaphthalen-2-yl)-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}morpholine

• ChemBase编号: 641228
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n(cnc1)C(C)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1cncn1C(C)C
• InChI: InChI=1S/C22H27N3O2/c1-16(2)25-15-23-12-20(25)13-24-8-9-27-22(14-24)19-5-4-18-11-21(26-3)7-6-17(18)10-19/h4-7,10-12,15-16,22H,8-9,13-14H2,1-3H3
• InChIKey: PRUWSDPGDZKXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-[(3-isopropylimidazol-4-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(1-isopropyl-1H-imidazol-5-yl)methyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9932754
• LogD (pH = 7.4): 3.009264
• Log P: 3.1107779
• 摩尔折射率: 107.7678 cm^3
• 极化性: 42.91917 Å^3
• 极化表面积: 39.52 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: 2.77
• LOG S: -3.22
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5