methyl 4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)benzoate

• ChemBase编号: 844512
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(CC(OCC1)Cc1ccc(cc1)OC)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H25NO4/c1-24-19-9-5-16(6-10-19)13-20-15-22(11-12-26-20)14-17-3-7-18(8-4-17)21(23)25-2/h3-10,20H,11-15H2,1-2H3
• InChIKey: ZLBZELUOIXQHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)benzoate
• 别名: methyl 4-{[2-(4-methoxybenzyl)-4-morpholinyl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1080034
• LogD (pH = 7.4): 3.4700642
• Log P: 3.6148493
• 摩尔折射率: 101.2015 cm^3
• 极化性: 39.31422 Å^3
• 极化表面积: 48.0 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: 3.86
• LOG S: -3.14
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5