5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-amine

• ChemBase编号: 571711
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1cc(N)cnc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cncc(c1)N
• InChI: InChI=1S/C16H18N2O2/c1-19-15-3-2-13-5-12(10-20-16(13)7-15)4-11-6-14(17)9-18-8-11/h2-3,6-9,12H,4-5,10,17H2,1H3
• InChIKey: XWAAFLFOGVWYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-amine
• IUPAC传统名: 5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridin-3-amine
• 别名: 5-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4529207
• LogD (pH = 7.4): 2.0165522
• Log P: 2.0391076
• 摩尔折射率: 78.6061 cm^3
• 极化性: 29.839474 Å^3
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.17
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3