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

• ChemBase编号: 380260
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)c2ccc(cc2)Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H20ClN3O2/c1-13-11-24-14(2)21(26-13)16-5-8-20-17(9-16)10-19(28-20)12-25-22(27)15-3-6-18(23)7-4-15/h3-9,11,19H,10,12H2,1-2H3,(H,25,27)
• InChIKey: YZTYYNCARRCGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-chloro-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.713943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2557492
• LogD (pH = 7.4): 3.2557828
• Log P: 3.2557833
• 摩尔折射率: 108.0033 cm^3
• 极化性: 42.77285 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: 4.29
• LOG S: -6.97
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4