N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanediamide

• ChemBase编号: 817469
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: c1(n(ccn1)C)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)CCO
• Canonical SMILES: OCCN(C(=O)CCC(=O)Nc1cc(C)ccc1F)Cc1nccn1C
• InChI: InChI=1S/C18H23FN4O3/c1-13-3-4-14(19)15(11-13)21-17(25)5-6-18(26)23(9-10-24)12-16-20-7-8-22(16)2/h3-4,7-8,11,24H,5-6,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: NTORTPQCUXBNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]succinamide
• 别名: N'-(2-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.958584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.003608007
• LogD (pH = 7.4): 0.5274145
• Log P: 0.5450954
• 摩尔折射率: 96.7709 cm^3
• 极化性: 35.918262 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.26
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8