2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase编号: 385929
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(c2ccccc2)CCOCC1)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H29N3O4/c27-21(14-20-22(28)24-9-10-26(20)15-18-6-11-30-16-18)25-17-23(7-12-29-13-8-23)19-4-2-1-3-5-19/h1-6,11,16,20H,7-10,12-15,17H2,(H,24,28)(H,25,27)
• InChIKey: BMZIGFFYJRNNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.775094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4833541
• LogD (pH = 7.4): 1.040651
• Log P: 1.0553573
• 摩尔折射率: 112.9834 cm^3
• 极化性: 43.913353 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -1.18
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7