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

• ChemBase编号: 712852
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(n(cnc1)CCOC)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COCCn1cncc1CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H27N3O3/c1-26-9-8-25-16-23-13-20(25)14-24-7-10-28-22(15-24)19-4-3-18-12-21(27-2)6-5-17(18)11-19/h3-6,11-13,16,22H,7-10,14-15H2,1-2H3
• InChIKey: KDSLRQFJIKEMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1346279
• LogD (pH = 7.4): 2.2141647
• Log P: 2.2904196
• 摩尔折射率: 109.6439 cm^3
• 极化性: 43.58866 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.42
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7