4-cyclobutyl-2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyrimidine

• ChemBase编号: 698347
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: n1c(nc(cc1C1CCC1)C)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C20H24N2O2/c1-13-9-17(15-5-3-6-15)22-19(21-13)11-14-10-16-7-4-8-18(23-2)20(16)24-12-14/h4,7-9,14-15H,3,5-6,10-12H2,1-2H3
• InChIKey: WFZOSGIITROQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8316488
• LogD (pH = 7.4): 3.8386934
• Log P: 3.838784
• 摩尔折射率: 93.5192 cm^3
• 极化性: 36.13318 Å^3
• 极化表面积: 44.24 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: 3.97
• LOG S: -4.96
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4