N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 347030
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H24N4O2/c1-15-12-25-16(2)22(27-15)20-7-3-6-18-11-19(29-23(18)20)14-26-21(28)9-8-17-5-4-10-24-13-17/h3-7,10,12-13,19H,8-9,11,14H2,1-2H3,(H,26,28)
• InChIKey: NYKMTQGLWFXCJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2372055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7668709
• LogD (pH = 7.4): 1.8574778
• Log P: 1.8588002
• 摩尔折射率: 109.694 cm^3
• 极化性: 43.924812 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.29
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6