5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-fluorobenzamide

• ChemBase编号: 389333
• 分子式: C22H18ClF2N3O2
• 平均质量: 429.8470264
• 单一同位素质量: 429.10556095
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3F)C2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C)F
• InChI: InChI=1S/C22H18ClF2N3O2/c1-11-9-26-12(2)20(28-11)13-5-14-6-16(30-21(14)19(25)7-13)10-27-22(29)17-8-15(23)3-4-18(17)24/h3-5,7-9,16H,6,10H2,1-2H3,(H,27,29)
• InChIKey: QETYEPUPQMYRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-fluorobenzamide
• IUPAC传统名: 5-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-fluorobenzamide
• 别名: 5-chloro-N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-fluorobenzamide

理论计算性质

JChem

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.822602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.541157
• LogD (pH = 7.4): 3.5411851
• Log P: 3.541187
• 摩尔折射率: 108.4361 cm^3
• 极化性: 42.14887 Å^3

Provided by Chembridge

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -7.66