1-[(3-methoxyphenyl)methyl]-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 738873
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: n1c(oc(c1CN1CC(=O)N(Cc2cc(OC)ccc2)CC1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H23N3O3S/c1-15-18(22-21(27-15)19-7-4-10-28-19)13-23-8-9-24(20(25)14-23)12-16-5-3-6-17(11-16)26-2/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: MBIUKDXTGPXEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3492284
• LogD (pH = 7.4): 2.4516795
• Log P: 2.4531553
• 摩尔折射率: 118.7361 cm^3
• 极化性: 42.19167 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5