N-ethyl-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 555314
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(N(CC)C)ccnc1CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCN(c1ccnc(n1)CC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C18H23N3O2/c1-4-21(2)17-8-9-19-16(20-17)11-13-10-14-6-5-7-15(22-3)18(14)23-12-13/h5-9,13H,4,10-12H2,1-3H3
• InChIKey: VCWNFEZAZIIDEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyrimidin-4-amine
• 别名: N-ethyl-2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8316705
• LogD (pH = 7.4): 3.4610875
• Log P: 3.4804554
• 摩尔折射率: 91.8267 cm^3
• 极化性: 34.470898 Å^3
• 极化表面积: 47.48 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: 0
• Log P: 3.56
• LOG S: -4.53
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5