N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1,4-dithiepan-6-amine

• ChemBase编号: 597898
• 分子式: C17H18F2N2OS2
• 平均质量: 368.4644264
• 单一同位素质量: 368.08286165
• SMILES: c1(c(CNC2CSCCSC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC1CSCCSC1
• InChI: InChI=1S/C17H18F2N2OS2/c18-13-3-4-16(15(19)8-13)22-17-12(2-1-5-20-17)9-21-14-10-23-6-7-24-11-14/h1-5,8,14,21H,6-7,9-11H2
• InChIKey: XKTUNRGEWUTNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1,4-dithiepan-6-amine
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1,4-dithiepan-6-amine
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-1,4-dithiepan-6-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8779256
• LogD (pH = 7.4): 2.5656152
• Log P: 3.6476803
• 摩尔折射率: 96.4956 cm^3
• 极化性: 37.069168 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: 3.59
• LOG S: -4.8
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5