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

• ChemBase编号: 837520
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H21N5O3/c1-12-17-18(20-13(2)21-19(17)27-22-12)24-8-7-23(16(25)11-24)10-14-5-4-6-15(9-14)26-3/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: DKDGHCNBJVLCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.463448
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0562131
• LogD (pH = 7.4): 2.0563052
• Log P: 2.0563064
• 摩尔折射率: 101.2096 cm^3
• 极化性: 37.876793 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.02
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4