7-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 676190
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2oc3c(c2C)cc(cc3Cl)C)nc(c1)C
• InChI: InChI=1S/C19H20ClN3O2/c1-10-7-14-13(4)17(25-18(14)15(20)8-10)19(24)21-6-5-16-22-11(2)9-12(3)23-16/h7-9H,5-6H2,1-4H3,(H,21,24)
• InChIKey: RFPKRXQODNROAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.100672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5583756
• LogD (pH = 7.4): 3.5591276
• Log P: 3.5591373
• 摩尔折射率: 98.3089 cm^3
• 极化性: 37.985565 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.63
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4