3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 553109
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H29N3O4/c28-23(26-11-5-14-30-15-13-26)17-22-24(29)25-10-12-27(22)18-19-6-4-9-21(16-19)31-20-7-2-1-3-8-20/h1-4,6-9,16,22H,5,10-15,17-18H2,(H,25,29)
• InChIKey: YPUMXRLFEAWBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.803387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8602333
• LogD (pH = 7.4): 1.5262994
• Log P: 1.5469427
• 摩尔折射率: 117.7608 cm^3
• 极化性: 45.931885 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.8
• LOG S: -3.82
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6