2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 550499
• 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)cc(cc3)OC)cnc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N3O3/c1-25-17-5-4-15-8-14(13-26-19(15)10-17)9-16-11-21-12-18(22-16)20(24)23-6-2-3-7-23/h4-5,10-12,14H,2-3,6-9,13H2,1H3
• InChIKey: KBKODEXUPJGDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[(7-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: 37.299736 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: 1.67
• LOG S: -3.2
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4