N-(cyclohex-1-en-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 536887
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCC1=CCCCC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCC1=CCCCC1
• InChI: InChI=1S/C18H21FN2O/c1-12-15(14-8-5-9-16(19)18(14)21-12)10-17(22)20-11-13-6-3-2-4-7-13/h5-6,8-9,21H,2-4,7,10-11H2,1H3,(H,20,22)
• InChIKey: GPVHRPRJWLNPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.490459
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.2554102
• LogD (pH = 7.4): 3.2554102
• Log P: 3.2554104
• 摩尔折射率: 87.0551 cm^3
• 极化性: 33.758892 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.35
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 4