N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}thian-4-amine

• ChemBase编号: 635663
• 分子式: C17H18F2N2OS
• 平均质量: 336.3994264
• 单一同位素质量: 336.11079065
• SMILES: c1(c(CNC2CCSCC2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C17H18F2N2OS/c18-15-4-3-14(10-16(15)19)22-17-12(2-1-7-20-17)11-21-13-5-8-23-9-6-13/h1-4,7,10,13,21H,5-6,8-9,11H2
• InChIKey: JXGIQFGRMDUHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}thian-4-amine
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}thian-4-amine
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45288393
• LogD (pH = 7.4): 1.81951
• Log P: 3.546731
• 摩尔折射率: 88.5893 cm^3
• 极化性: 33.99933 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5