4-[(5-methylfuran-2-yl)methyl]-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one

• ChemBase编号: 683993
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(C(=O)N1Cc2c(scc2)CC1)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)ccs2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H23N3O3S/c1-13-2-3-15(25-13)12-21-8-6-20-19(24)16(21)10-18(23)22-7-4-17-14(11-22)5-9-26-17/h2-3,5,9,16H,4,6-8,10-12H2,1H3,(H,20,24)
• InChIKey: QONPSCWFMMZIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylfuran-2-yl)methyl]-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-[(5-methylfuran-2-yl)methyl]-3-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)piperazin-2-one
• 别名: 3-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-4-[(5-methyl-2-furyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.694139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47532922
• LogD (pH = 7.4): 1.1227354
• Log P: 1.1422472
• 摩尔折射率: 100.0432 cm^3
• 极化性: 38.144276 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.0
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4