4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-propylpyrimidine

• ChemBase编号: 594018
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(nc(cc1CC1Cc2c(OC1)cc(cc2)OC)CCC)C
• Canonical SMILES: CCCc1cc(CC2COc3c(C2)ccc(c3)OC)nc(n1)C
• InChI: InChI=1S/C19H24N2O2/c1-4-5-16-10-17(21-13(2)20-16)9-14-8-15-6-7-18(22-3)11-19(15)23-12-14/h6-7,10-11,14H,4-5,8-9,12H2,1-3H3
• InChIKey: KZVGYJYOOKPHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-6-propylpyrimidine
• 别名: 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7608404
• LogD (pH = 7.4): 3.7724073
• Log P: 3.7725568
• 摩尔折射率: 90.7469 cm^3
• 极化性: 35.018906 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: 3.83
• LOG S: -4.75
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 5