7-chloro-N,3,5-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 789710
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-11-9-14-12(2)16(24-17(14)15(19)10-11)18(23)21(4)7-8-22-6-5-20-13(22)3/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: ARVHVCFWDRUOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N,3,5-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N,3,5-trimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N,3,5-trimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9995522
• LogD (pH = 7.4): 2.769895
• Log P: 3.011242
• 摩尔折射率: 94.9168 cm^3
• 极化性: 36.66878 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.42
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4