[(2,3-difluoro-6-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 856982
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: c1(c(c(ccc1OC)F)F)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1CN(Cc1ccncc1)CC1CCCO1)F)F
• InChI: InChI=1S/C19H22F2N2O2/c1-24-18-5-4-17(20)19(21)16(18)13-23(12-15-3-2-10-25-15)11-14-6-8-22-9-7-14/h4-9,15H,2-3,10-13H2,1H3
• InChIKey: TUHRCIPSQVIGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: (2,3-difluoro-6-methoxybenzyl)(pyridin-4-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): 2.1988535
• LogD (pH = 7.4): 2.9419656
• Log P: 2.9677649
• 摩尔折射率: 92.2071 cm^3
• 极化性: 35.261707 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: 2.52
• LOG S: -1.58
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7