N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 403550
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H20FN3O2/c1-24-18-8-3-2-6-15(18)10-19(24)21(27)23-17-11-20(26)25(13-17)12-14-5-4-7-16(22)9-14/h2-10,17H,11-13H2,1H3,(H,23,27)
• InChIKey: JEDPSBYFSXVNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methylindole-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.977485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.400824
• LogD (pH = 7.4): 2.400824
• Log P: 2.400824
• 摩尔折射率: 100.8236 cm^3
• 极化性: 39.059277 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.95
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4