4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 634505
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H31N5O3/c1-18-6-7-20(31-18)17-28-12-9-25-23(30)21(28)15-22(29)27-11-4-10-26(13-14-27)16-19-5-2-3-8-24-19/h2-3,5-8,21H,4,9-17H2,1H3,(H,25,30)
• InChIKey: VCAYAHWHYOBAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• 别名: 4-[(5-methyl-2-furyl)methyl]-3-{2-oxo-2-[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.855211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9350291
• LogD (pH = 7.4): -0.13718466
• Log P: -0.039643884
• 摩尔折射率: 117.9697 cm^3
• 极化性: 45.613407 Å^3
• 极化表面积: 81.92 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: 1
• Log P: 1.55
• LOG S: -0.57
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 6