N-cyclopropyl-2-(2,5-dimethylphenoxy)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 529490
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N(C(=O)C(Oc1c(ccc(c1)C)C)C)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N(C1CC1)Cc1nccn1C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-5-6-14(2)17(11-13)24-15(3)19(23)22(16-7-8-16)12-18-20-9-10-21(18)4/h5-6,9-11,15-16H,7-8,12H2,1-4H3
• InChIKey: ZOPJFUIVGAJUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2,5-dimethylphenoxy)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: N-cyclopropyl-2-(2,5-dimethylphenoxy)-N-[(1-methylimidazol-2-yl)methyl]propanamide
• 别名: N-cyclopropyl-2-(2,5-dimethylphenoxy)-N-[(1-methyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 17.186928
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3494263
• LogD (pH = 7.4): 2.8803256
• Log P: 2.8979845
• 摩尔折射率: 93.8 cm^3
• 极化性: 36.071453 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6