1-(2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one

• ChemBase编号: 752547
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C19H26N4O4/c1-27-15-4-2-3-14(11-15)13-23-10-7-21-19(26)16(23)12-18(25)22-8-5-17(24)20-6-9-22/h2-4,11,16H,5-10,12-13H2,1H3,(H,20,24)(H,21,26)
• InChIKey: QRRRSWOCZFCSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one
• 别名: 1-{[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.805366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7452505
• LogD (pH = 7.4): -1.0170811
• Log P: -0.99227047
• 摩尔折射率: 99.5772 cm^3
• 极化性: 38.679417 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.13
• LOG S: -1.42
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5