3,5-dichloro-N,4-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

• ChemBase编号: 372302
• 分子式: C15H17Cl2N3O
• 平均质量: 326.22098
• 单一同位素质量: 325.07486754
• SMILES: c1(C(=O)N(CCn2c(ncc2)C)C)cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N(CCn1ccnc1C)C
• InChI: InChI=1S/C15H17Cl2N3O/c1-10-13(16)8-12(9-14(10)17)15(21)19(3)6-7-20-5-4-18-11(20)2/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: BQIYXQYPOUPDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N,4-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3,5-dichloro-N,4-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]benzamide
• 别名: 3,5-dichloro-N,4-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.011051
• LogD (pH = 7.4): 2.7813938
• Log P: 3.0227406
• 摩尔折射率: 85.9618 cm^3
• 极化性: 32.406178 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4