3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

• ChemBase编号: 395509
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C21H29N5O3S/c1-15-3-4-18(29-15)13-26-6-5-22-21(28)19(26)11-20(27)25-9-7-24(8-10-25)12-17-14-30-16(2)23-17/h3-4,14,19H,5-13H2,1-2H3,(H,22,28)
• InChIKey: HDYBPEVIKDLNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 4-[(5-methyl-2-furyl)methyl]-3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-2-oxoethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.771717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0267985
• LogD (pH = 7.4): -0.12455216
• Log P: -0.10007369
• 摩尔折射率: 114.9103 cm^3
• 极化性: 44.25 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: 2.17
• LOG S: -0.76
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 6