4-(3,4-dimethoxybenzoyl)-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 674147
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22FNO4/c1-24-18-7-6-15(12-19(18)25-2)20(23)22-8-9-26-17(13-22)11-14-4-3-5-16(21)10-14/h3-7,10,12,17H,8-9,11,13H2,1-2H3
• InChIKey: ONBUCGIHAZHMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxybenzoyl)-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-(3,4-dimethoxybenzoyl)-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-(3,4-dimethoxybenzoyl)-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9529984
• LogD (pH = 7.4): 2.9529986
• Log P: 2.9529986
• 摩尔折射率: 96.1849 cm^3
• 极化性: 36.653095 Å^3
• 极化表面积: 48.0 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: 2.9
• LOG S: -3.69
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3