[(2,4-difluoro-3-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 411482
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(c(c(CN(Cc2ncccc2)CC2OCCC2)ccc1F)F)OC
• Canonical SMILES: COc1c(F)ccc(c1F)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H22F2N2O2/c1-24-19-17(20)8-7-14(18(19)21)11-23(13-16-6-4-10-25-16)12-15-5-2-3-9-22-15/h2-3,5,7-9,16H,4,6,10-13H2,1H3
• InChIKey: XOXYWZBAAYCPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluoro-3-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2,4-difluoro-3-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: (2,4-difluoro-3-methoxybenzyl)(pyridin-2-ylmethyl)(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): 2.5858526
• LogD (pH = 7.4): 3.038917
• Log P: 3.0492368
• 摩尔折射率: 91.6849 cm^3
• 极化性: 35.265537 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -1.89
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7