4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 331164
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc(cc(n1)C)CC1Cc2c(OC1)c(OC)ccc2)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-8-15(20-18(19-12)21(2)3)10-13-9-14-6-5-7-16(22-4)17(14)23-11-13/h5-8,13H,9-11H2,1-4H3
• InChIKey: BVAGZOUIXIKHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8701973
• LogD (pH = 7.4): 2.953142
• Log P: 2.9543116
• 摩尔折射率: 91.2692 cm^3
• 极化性: 34.396046 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.82
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4