N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 652580
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CC1N(Cc2c(F)cccc2)CCNC1=O)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C23H26FN5O3/c1-27-18-8-7-15(11-19(18)28(2)23(27)32)13-26-21(30)12-20-22(31)25-9-10-29(20)14-16-5-3-4-6-17(16)24/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,25,31)(H,26,30)
• InChIKey: OLCPCXRQDQIRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.246684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7002065
• LogD (pH = 7.4): 1.1023195
• Log P: 1.1108576
• 摩尔折射率: 117.681 cm^3
• 极化性: 44.682304 Å^3
• 极化表面积: 84.99 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.21
• 极化表面积: 88.37 Å^2
• 可自由旋转的化学键: 6