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

• ChemBase编号: 846890
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(c(CNC2CCSCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C18H22N2O2S/c1-21-16-6-2-3-7-17(16)22-18-14(5-4-10-19-18)13-20-15-8-11-23-12-9-15/h2-7,10,15,20H,8-9,11-13H2,1H3
• InChIKey: RALDYXMTFDGLLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1036558
• 摩尔折射率: 94.6197 cm^3
• 极化性: 37.187157 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.010402574
• LogD (pH = 7.4): 1.3783865

Provided by Chembridge

• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1