N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide

• ChemBase编号: 399464
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C18H20ClN3O2/c1-18(2,3)17(23)22-9-13-7-12-6-11(8-14(19)16(12)24-13)15-10-20-4-5-21-15/h4-6,8,10,13H,7,9H2,1-3H3,(H,22,23)
• InChIKey: AFHKJJLFQCSBQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9383988
• LogD (pH = 7.4): 2.9384048
• Log P: 2.9384048
• 摩尔折射率: 91.8522 cm^3
• 极化性: 37.254467 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.65
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4