3-(2-ethyl-1H-imidazol-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 616051
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCOC(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-3-19-21-8-10-22(19)9-7-20(24)23-11-12-26-18(15-23)14-16-5-4-6-17(13-16)25-2/h4-6,8,10,13,18H,3,7,9,11-12,14-15H2,1-2H3
• InChIKey: DEYZOTWLAIKBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9602327
• LogD (pH = 7.4): 1.7572477
• Log P: 1.9541876
• 摩尔折射率: 99.9522 cm^3
• 极化性: 38.76619 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7