N-[2-methoxy-5-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 319901
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc[nH]c1C)CNC(=O)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCc1nc[nH]c1C
• InChI: InChI=1S/C16H21N5O3/c1-4-15(22)21-12-7-11(5-6-14(12)24-3)20-16(23)17-8-13-10(2)18-9-19-13/h5-7,9H,4,8H2,1-3H3,(H,18,19)(H,21,22)(H2,17,20,23)
• InChIKey: CXTGDBFEHLBKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[2-methoxy-5-({[(5-methyl-1H-imidazol-4-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-{2-methoxy-5-[({[(5-methyl-1H-imidazol-4-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.276178
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.11705727
• LogD (pH = 7.4): 0.67830336
• Log P: 0.768698
• 摩尔折射率: 92.6424 cm^3
• 极化性: 33.7975 Å^3
• 极化表面积: 108.14 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: 4
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6