5-fluoro-3-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 682849
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1[nH]c2c(c1C)cc(cc2)F)Cc1cccnc1
• InChI: InChI=1S/C19H18FN3O/c1-3-9-23(12-14-5-4-8-21-11-14)19(24)18-13(2)16-10-15(20)6-7-17(16)22-18/h3-8,10-11,22H,1,9,12H2,2H3
• InChIKey: BWOXRCBFTFNPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-3-methyl-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-allyl-5-fluoro-3-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.547825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1119242
• LogD (pH = 7.4): 3.1831656
• Log P: 3.1841753
• 摩尔折射率: 92.7698 cm^3
• 极化性: 35.600567 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.74
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5