[(5-fluoro-1-methyl-1H-indol-2-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 644738
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1cc2c(n1C)ccc(c2)F)CCCC1CCCO1
• InChI: InChI=1S/C18H25FN2O/c1-20(9-3-5-17-6-4-10-22-17)13-16-12-14-11-15(19)7-8-18(14)21(16)2/h7-8,11-12,17H,3-6,9-10,13H2,1-2H3
• InChIKey: ORGFNWLHXNASCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1-methyl-1H-indol-2-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: [(5-fluoro-1-methylindol-2-yl)methyl](methyl)[3-(oxolan-2-yl)propyl]amine
• 别名: N-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N-methyl-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.008271966
• LogD (pH = 7.4): 1.4577605
• Log P: 3.295695
• 摩尔折射率: 88.4425 cm^3
• 极化性: 35.007805 Å^3
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.15
• 极化表面积: 17.4 Å^2
• 可自由旋转的化学键: 6