2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 570163
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)N2CCCC2)nc(CC2Cc3c(OC2)c(OC)ccc3)cnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N3O3/c1-25-18-6-4-5-15-9-14(13-26-19(15)18)10-16-11-21-12-17(22-16)20(24)23-7-2-3-8-23/h4-6,11-12,14H,2-3,7-10,13H2,1H3
• InChIKey: QGCTYAYXKKNWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.613917
• LogD (pH = 7.4): 1.6139172
• Log P: 1.6139172
• 摩尔折射率: 97.3658 cm^3
• 极化性: 37.30186 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.22
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4