1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(4-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 782893
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H22FN5O/c1-13-17-18(21-14(2)22-19(17)26-23-13)25-9-3-8-24(10-11-25)12-15-4-6-16(20)7-5-15/h4-7H,3,8-12H2,1-2H3
• InChIKey: ZFUNRLITODFPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• 别名: 4-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7657205
• LogD (pH = 7.4): 2.5442517
• Log P: 3.2698438
• 摩尔折射率: 100.1471 cm^3
• 极化性: 37.156013 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.89
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3