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

• ChemBase编号: 365116
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CC(CC)C)cc1
• Canonical SMILES: CCC(CC(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-5-13(2)8-20(25)23-12-18-10-17-9-16(6-7-19(17)26-18)21-15(4)22-11-14(3)24-21/h6-7,9,11,13,18H,5,8,10,12H2,1-4H3,(H,23,25)
• InChIKey: DKJWQUCCXJUIHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.336541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6742225
• LogD (pH = 7.4): 2.6742558
• Log P: 2.6742563
• 摩尔折射率: 100.9055 cm^3
• 极化性: 40.751587 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.68
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5