N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-1,4-dithiepan-6-amine

• ChemBase编号: 652367
• 分子式: C16H21FN2S2
• 平均质量: 324.4797432
• 单一同位素质量: 324.1130189
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC1CSCCSC1)F
• Canonical SMILES: Fc1cc(CNC2CSCCSC2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H21FN2S2/c1-10-11(2)19-16-12(5-13(17)6-15(10)16)7-18-14-8-20-3-4-21-9-14/h5-6,14,18-19H,3-4,7-9H2,1-2H3
• InChIKey: DMIRXINIRUHDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-1,4-dithiepan-6-amine
• 别名: 1,4-dithiepan-6-yl[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 17.315474
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 0.37982246
• LogD (pH = 7.4): 1.8152008
• Log P: 3.4396508
• 摩尔折射率: 93.1592 cm^3
• 极化性: 36.679974 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 4.15
• LOG S: -4.73
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 3