8-methoxy-N-[(3-methylquinoxalin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 762893
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c(c(nc2c1cccc2)C)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H21N3O2/c1-13-18(23-17-8-4-3-7-16(17)22-13)11-21-15-10-14-6-5-9-19(24-2)20(14)25-12-15/h3-9,15,21H,10-12H2,1-2H3
• InChIKey: UBLILMKEPFENHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(3-methylquinoxalin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-[(3-methylquinoxalin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[(3-methyl-2-quinoxalinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19479445
• LogD (pH = 7.4): 1.9288502
• Log P: 2.6563032
• 摩尔折射率: 94.7629 cm^3
• 极化性: 38.71397 Å^3
• 极化表面积: 56.27 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: 1
• Log P: 3.15
• LOG S: -3.54
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 3