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

• ChemBase编号: 452658
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C22H29N3O4/c1-15-18(13-24-10-11-25(21(26)14-24)17-6-4-5-7-17)23-22(29-15)16-8-9-19(27-2)20(12-16)28-3/h8-9,12,17H,4-7,10-11,13-14H2,1-3H3
• InChIKey: ADSCLEWCMIKWKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9511546
• LogD (pH = 7.4): 2.1454291
• Log P: 2.1485646
• 摩尔折射率: 120.11 cm^3
• 极化性: 43.08029 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.34
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4