4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-5-propylpyrimidine

• ChemBase编号: 858747
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(c(cnc1C)CCC)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCCc1cnc(nc1CC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C19H24N2O2/c1-4-6-16-11-20-13(2)21-17(16)10-14-9-15-7-5-8-18(22-3)19(15)23-12-14/h5,7-8,11,14H,4,6,9-10,12H2,1-3H3
• InChIKey: VDCMJAIRQQSZRY-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]-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-5-propylpyrimidine
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8413439
• LogD (pH = 7.4): 3.8428855
• Log P: 3.842905
• 摩尔折射率: 91.1707 cm^3
• 极化性: 35.02222 Å^3
• 极化表面积: 44.24 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: 3.86
• LOG S: -4.78
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 5