1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 710728
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H23FN2O2/c1-12-14-9-13(18)3-4-15(14)19-16(12)10-20-7-2-5-17(22,11-21)6-8-20/h3-4,9,19,21-22H,2,5-8,10-11H2,1H3
• InChIKey: ZVSHDHLDAFIZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835972
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3145275
• LogD (pH = 7.4): 0.41049618
• Log P: 1.658618
• 摩尔折射率: 85.3731 cm^3
• 极化性: 33.707584 Å^3
• 极化表面积: 59.49 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: 3
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.38
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 3