N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 787753
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1(C(C(=O)NCCN2c3c(CC2)cccc3)N(C)C)c(F)cccc1
• Canonical SMILES: Fc1ccccc1C(C(=O)NCCN1CCc2c1cccc2)N(C)C
• InChI: InChI=1S/C20H24FN3O/c1-23(2)19(16-8-4-5-9-17(16)21)20(25)22-12-14-24-13-11-15-7-3-6-10-18(15)24/h3-10,19H,11-14H2,1-2H3,(H,22,25)
• InChIKey: BYIFASPNNKTWCN-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-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.552097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2965534
• LogD (pH = 7.4): 3.0846932
• Log P: 3.1136708
• 摩尔折射率: 99.1931 cm^3
• 极化性: 37.3667 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6