6-methoxy-N-[(6-methoxy-2H-chromen-3-yl)methyl]pyridin-3-amine

• ChemBase编号: 724549
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c12C=C(COc1ccc(c2)OC)CNc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NCC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C17H18N2O3/c1-20-15-4-5-16-13(8-15)7-12(11-22-16)9-18-14-3-6-17(21-2)19-10-14/h3-8,10,18H,9,11H2,1-2H3
• InChIKey: PRYWQGQHWYZTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(6-methoxy-2H-chromen-3-yl)methyl]pyridin-3-amine
• IUPAC传统名: 6-methoxy-N-[(6-methoxy-2H-chromen-3-yl)methyl]pyridin-3-amine
• 别名: 6-methoxy-N-[(6-methoxy-2H-chromen-3-yl)methyl]-3-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1636503
• LogD (pH = 7.4): 2.1653297
• Log P: 2.1653512
• 摩尔折射率: 86.5246 cm^3
• 极化性: 32.346664 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.88
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5