4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethylmorpholine

• ChemBase编号: 560587
• 分子式: C14H19F2NO2
• 平均质量: 271.3029664
• 单一同位素质量: 271.13838529
• SMILES: c1(c(c(c(cc1)F)OC)F)CN1C(COCC1)CC
• Canonical SMILES: CCC1COCCN1Cc1ccc(c(c1F)OC)F
• InChI: InChI=1S/C14H19F2NO2/c1-3-11-9-19-7-6-17(11)8-10-4-5-12(15)14(18-2)13(10)16/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: WBGRIFGCVJHIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethylmorpholine
• IUPAC传统名: 4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethylmorpholine
• 别名: 4-(2,4-difluoro-3-methoxybenzyl)-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.407498
• LogD (pH = 7.4): 2.7560961
• Log P: 2.762972
• 摩尔折射率: 69.514 cm^3
• 极化性: 26.607756 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.02
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4