N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 482126
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCN1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22FN3O/c1-14-17(16-6-4-7-18(22)21(16)24-14)13-20(26)23-10-12-25-11-9-15-5-2-3-8-19(15)25/h2-8,24H,9-13H2,1H3,(H,23,26)
• InChIKey: BUIMHBVOXYAMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.512319
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4110699
• LogD (pH = 7.4): 3.4183128
• Log P: 3.418406
• 摩尔折射率: 102.3643 cm^3
• 极化性: 39.13177 Å^3
• 极化表面积: 48.13 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: 1
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5