8-methoxy-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 827146
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: O1c2c(CC(NCc3ccc(Oc4ncccn4)cc3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C21H21N3O3/c1-25-19-5-2-4-16-12-17(14-26-20(16)19)24-13-15-6-8-18(9-7-15)27-21-22-10-3-11-23-21/h2-11,17,24H,12-14H2,1H3
• InChIKey: SLMHLVVYNQVYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[4-(2-pyrimidinyloxy)benzyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29190227
• LogD (pH = 7.4): 1.6859562
• Log P: 3.3731914
• 摩尔折射率: 102.1523 cm^3
• 极化性: 39.744953 Å^3
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.56
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 5