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

• ChemBase编号: 390334
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCN1CCc2c1cccc2)N(C)C
• InChI: InChI=1S/C20H24FN3O/c1-23(2)19(16-7-5-8-17(21)14-16)20(25)22-11-13-24-12-10-15-6-3-4-9-18(15)24/h3-9,14,19H,10-13H2,1-2H3,(H,22,25)
• InChIKey: SKAXUNNVOCTWMV-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-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.9034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6876923
• LogD (pH = 7.4): 2.9929955
• Log P: 3.1136708
• 摩尔折射率: 99.1931 cm^3
• 极化性: 37.36688 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