N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 787531
• 分子式: C18H17ClFN3O2
• 平均质量: 361.7978832
• 单一同位素质量: 361.0993327
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(F)cccc2Cl)ccc1C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H17ClFN3O2/c1-11-5-6-12(9-16(11)23-8-7-21-18(23)25)17(24)22-10-13-14(19)3-2-4-15(13)20/h2-6,9H,7-8,10H2,1H3,(H,21,25)(H,22,24)
• InChIKey: HDDFIEUQZYHRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(2-chloro-6-fluorobenzyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.781156
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.852585
• LogD (pH = 7.4): 2.852585
• Log P: 2.8525853
• 摩尔折射率: 94.2914 cm^3
• 极化性: 35.09677 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4