N-(2-methoxyethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 319027
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)Cc1cccs1
• InChI: InChI=1S/C20H27N3O4S/c1-15-5-6-16(27-15)13-22-8-7-21-20(25)18(22)12-19(24)23(9-10-26-2)14-17-4-3-11-28-17/h3-6,11,18H,7-10,12-14H2,1-2H3,(H,21,25)
• InChIKey: SEOJRHUKJQPZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-{1-[(5-methyl-2-furyl)methyl]-3-oxopiperazin-2-yl}-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.779068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41052487
• LogD (pH = 7.4): 1.0370803
• Log P: 1.0553832
• 摩尔折射率: 107.6667 cm^3
• 极化性: 41.421715 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.46
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 9