4-{4-ethyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 374645
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nc(cc(n1)CC)CC1Cc2c(OC1)c(OC)ccc2)N1CCOCC1
• Canonical SMILES: CCc1cc(CC2COc3c(C2)cccc3OC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-3-17-13-18(23-21(22-17)24-7-9-26-10-8-24)12-15-11-16-5-4-6-19(25-2)20(16)27-14-15/h4-6,13,15H,3,7-12,14H2,1-2H3
• InChIKey: ZKFMKFJRMBNKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{4-ethyl-6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-2-yl}morpholine
• 别名: 4-{4-ethyl-6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3875656
• LogD (pH = 7.4): 3.4356966
• Log P: 3.436347
• 摩尔折射率: 104.9706 cm^3
• 极化性: 39.88992 Å^3
• 极化表面积: 56.71 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.22
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5