4-[(4,5-dimethylfuran-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 820224
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(oc(c(c1)C)C)CN1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H25NO3/c1-14-10-19(23-15(14)2)13-20-8-9-22-18(12-20)11-16-4-6-17(21-3)7-5-16/h4-7,10,18H,8-9,11-13H2,1-3H3
• InChIKey: KJJRVBDOKWAQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,5-dimethylfuran-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[(4,5-dimethylfuran-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]morpholine
• 别名: 4-[(4,5-dimethyl-2-furyl)methyl]-2-(4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8259506
• LogD (pH = 7.4): 3.223836
• Log P: 3.3846016
• 摩尔折射率: 91.758 cm^3
• 极化性: 35.288662 Å^3
• 极化表面积: 34.84 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: 4.02
• LOG S: -3.03
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 4