N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-methylthian-4-amine

• ChemBase编号: 610573
• 分子式: C16H21FN2S
• 平均质量: 292.4147432
• 单一同位素质量: 292.1409479
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C16H21FN2S/c1-11-14-9-12(17)3-4-15(14)18-16(11)10-19(2)13-5-7-20-8-6-13/h3-4,9,13,18H,5-8,10H2,1-2H3
• InChIKey: NUKVFEDETKZZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-methylthian-4-amine
• 别名: N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• Acid pKa: 16.81086
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.073235825
• LogD (pH = 7.4): 1.404319
• Log P: 3.4421892
• 摩尔折射率: 85.2754 cm^3
• 极化性: 33.7042 Å^3
• 极化表面积: 19.03 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: 1
• Log P: 3.59
• LOG S: -3.39
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 3