N-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 569133
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c([nH]cc1C)CN(C(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H22N4O3/c1-4-16(22)20-13-6-5-7-14(8-13)24-11-17(23)21(3)10-15-18-9-12(2)19-15/h5-9H,4,10-11H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: UHYCTZJZQBTSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[3-(2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.581998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05428922
• LogD (pH = 7.4): 0.66353863
• Log P: 0.6827533
• 摩尔折射率: 91.1972 cm^3
• 极化性: 34.495663 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 0.76
• LOG S: -2.26
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7