2-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-fluorobenzamide

• ChemBase编号: 792768
• 分子式: C22H19ClFN3O2
• 平均质量: 411.8565632
• 单一同位素质量: 411.11498276
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(F)cccc1Cl
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C22H19ClFN3O2/c1-12-10-25-13(2)21(27-12)14-6-7-19-15(8-14)9-16(29-19)11-26-22(28)20-17(23)4-3-5-18(20)24/h3-8,10,16H,9,11H2,1-2H3,(H,26,28)
• InChIKey: ITOPQWKFQJEAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-fluorobenzamide
• IUPAC传统名: 2-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-fluorobenzamide
• 别名: 2-chloro-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-fluorobenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -7.16
• 极化表面积: 64.11 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.069894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3984513
• LogD (pH = 7.4): 3.3984766
• Log P: 3.3984852
• 摩尔折射率: 108.2197 cm^3
• 极化性: 42.459633 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4