8-methoxy-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 743516
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: O1c2c(CC(NCc3ccc(C#Cc4cncnc4)cc3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C23H21N3O2/c1-27-22-4-2-3-20-11-21(15-28-23(20)22)26-14-18-8-5-17(6-9-18)7-10-19-12-24-16-25-13-19/h2-6,8-9,12-13,16,21,26H,11,14-15H2,1H3
• InChIKey: INFYYRHFHJKZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[4-(5-pyrimidinylethynyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21071003
• LogD (pH = 7.4): 1.551866
• Log P: 3.3151875
• 摩尔折射率: 103.8021 cm^3
• 极化性: 41.57961 Å^3
• 极化表面积: 56.27 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 5