2-(cyclohex-1-en-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 629885
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: N1(C(=O)CC2=CCCCC2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C20H27NO3/c1-23-18-9-5-8-17(12-18)13-19-15-21(10-11-24-19)20(22)14-16-6-3-2-4-7-16/h5-6,8-9,12,19H,2-4,7,10-11,13-15H2,1H3
• InChIKey: ZOQVTNOIYDRTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}ethanone
• 别名: 4-(1-cyclohexen-1-ylacetyl)-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0103173
• LogD (pH = 7.4): 3.0103178
• Log P: 3.0103178
• 摩尔折射率: 95.4621 cm^3
• 极化性: 36.985123 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.87
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4