N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 613906
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCC1=CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-15-7-8-17(26-15)14-23-12-11-22-20(25)18(23)13-19(24)21-10-9-16-5-3-2-4-6-16/h5,7-8,18H,2-4,6,9-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: KHMYJFMCTVJWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.791171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6269481
• LogD (pH = 7.4): 1.2958276
• Log P: 1.3166468
• 摩尔折射率: 101.497 cm^3
• 极化性: 38.832245 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -2.46
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7