2-[2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine

• ChemBase编号: 728275
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: N1(C(=O)c2oc3c(c2C)ccc(c3)C)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCn2c(C1c1ccccn1)ccc2
• InChI: InChI=1S/C23H21N3O2/c1-15-8-9-17-16(2)22(28-20(17)14-15)23(27)26-13-12-25-11-5-7-19(25)21(26)18-6-3-4-10-24-18/h3-11,14,21H,12-13H2,1-2H3
• InChIKey: AKZKAQIDWQQYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• IUPAC传统名: 2-[2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• 别名: 2-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1-(2-pyridinyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.948466
• LogD (pH = 7.4): 3.9538743
• Log P: 3.953944
• 摩尔折射率: 107.5862 cm^3
• 极化性: 41.867012 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.17
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2