2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide

• ChemBase编号: 402029
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1c(nc(cc1C)C)OC)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C20H22FN3O2/c1-11-8-12(2)23-20(26-4)16(11)10-22-18(25)9-15-13(3)24-19-14(15)6-5-7-17(19)21/h5-8,24H,9-10H2,1-4H3,(H,22,25)
• InChIKey: IXUJAQVSROLBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.373142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0305998
• LogD (pH = 7.4): 3.0567868
• Log P: 3.0571313
• 摩尔折射率: 99.4022 cm^3
• 极化性: 38.420555 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5