2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 454290
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(c1cnc(CC2Cc3c(OC2)c(OC)ccc3)cc1)N1CCCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cn1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H24N2O3/c1-25-19-6-4-5-16-11-15(14-26-20(16)19)12-18-8-7-17(13-22-18)21(24)23-9-2-3-10-23/h4-8,13,15H,2-3,9-12,14H2,1H3
• InChIKey: PSDWAXVWRSRFLN-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]-5-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.430529
• LogD (pH = 7.4): 2.4455442
• Log P: 2.4457393
• 摩尔折射率: 99.8947 cm^3
• 极化性: 38.17531 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4