N-(3-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl]amino}-4-methylphenyl)propanamide

• ChemBase编号: 769613
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1C)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(ccc1C)NC(=O)CC)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O3/c1-4-17(25)20-14-6-5-13(2)15(11-14)21-18(26)23(9-10-24)12-16-19-7-8-22(16)3/h5-8,11,24H,4,9-10,12H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: BSJVLPBXWDCALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl]amino}-4-methylphenyl)propanamide
• IUPAC传统名: N-(3-{[(2-hydroxyethyl)[(1-methylimidazol-2-yl)methyl]carbamoyl]amino}-4-methylphenyl)propanamide
• 别名: N-{3-[({(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]-4-methylphenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.192821
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44105905
• LogD (pH = 7.4): 0.97154635
• Log P: 0.989174
• 摩尔折射率: 102.0056 cm^3
• 极化性: 37.3327 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 7