[(2,3-difluoro-6-methoxyphenyl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 367087
• 分子式: C16H23F2NO3
• 平均质量: 315.3555264
• 单一同位素质量: 315.16460004
• SMILES: c1(c(c(ccc1OC)F)F)CN(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(Cc1c(OC)ccc(c1F)F)CC1CCCO1
• InChI: InChI=1S/C16H23F2NO3/c1-20-9-7-19(10-12-4-3-8-22-12)11-13-15(21-2)6-5-14(17)16(13)18/h5-6,12H,3-4,7-11H2,1-2H3
• InChIKey: UFWLQQCJHRTYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](2-methoxyethyl)(oxolan-2-ylmethyl)amine
• 别名: (2,3-difluoro-6-methoxybenzyl)(2-methoxyethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3942429
• LogD (pH = 7.4): 2.3649602
• Log P: 2.4139888
• 摩尔折射率: 80.7949 cm^3
• 极化性: 30.997944 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.58
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 8