[(8-methoxy-2H-chromen-3-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 696372
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: O1c2c(C=C(CN(C(Cc3nccnc3)C)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C19H23N3O2/c1-14(9-17-11-20-7-8-21-17)22(2)12-15-10-16-5-4-6-18(23-3)19(16)24-13-15/h4-8,10-11,14H,9,12-13H2,1-3H3
• InChIKey: BAQIAGDOVQSOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(8-methoxy-2H-chromen-3-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9546674
• LogD (pH = 7.4): 0.8191073
• Log P: 1.7145709
• 摩尔折射率: 94.5359 cm^3
• 极化性: 36.611706 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 2.3
• LOG S: -2.53
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6