4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 421169
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(N3CC(=O)N(Cc4cc(OC)ccc4)CC3)ncnc2oc(n1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C19H21N5O3/c1-3-15-22-17-18(20-12-21-19(17)27-15)24-8-7-23(16(25)11-24)10-13-5-4-6-14(9-13)26-2/h4-6,9,12H,3,7-8,10-11H2,1-2H3
• InChIKey: SRWOUJDULWZVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.461487
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8034118
• LogD (pH = 7.4): 1.8035866
• Log P: 1.8035887
• 摩尔折射率: 99.9567 cm^3
• 极化性: 37.951534 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5