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

• ChemBase编号: 830007
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NC1CCCCCC1
• InChI: InChI=1S/C19H29N3O3/c1-14-8-9-16(25-14)13-22-11-10-20-19(24)17(22)12-18(23)21-15-6-4-2-3-5-7-15/h8-9,15,17H,2-7,10-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: DFXOOCHGQILSSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8461871
• LogD (pH = 7.4): 1.4671787
• Log P: 1.4851674
• 摩尔折射率: 95.8392 cm^3
• 极化性: 37.23892 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -2.09
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5