2-(dimethylamino)-2-(4-fluorophenyl)-N-(1H-indol-5-ylmethyl)acetamide

• ChemBase编号: 507183
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCc1ccc2c(c1)cc[nH]2)N(C)C
• InChI: InChI=1S/C19H20FN3O/c1-23(2)18(14-4-6-16(20)7-5-14)19(24)22-12-13-3-8-17-15(11-13)9-10-21-17/h3-11,18,21H,12H2,1-2H3,(H,22,24)
• InChIKey: VMOHWYKSPBTIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(1H-indol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(1H-indol-5-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(1H-indol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.719011
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4643769
• LogD (pH = 7.4): 2.837666
• Log P: 2.9872527
• 摩尔折射率: 93.065 cm^3
• 极化性: 36.71388 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: 2
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.13
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5