2-(5-acetylthiophen-3-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}acetamide

• ChemBase编号: 723131
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1(scc(c1)CC(=O)NCC1(N2CCOCC2)CCCCCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H30N2O3S/c1-16(23)18-12-17(14-26-18)13-19(24)21-15-20(6-4-2-3-5-7-20)22-8-10-25-11-9-22/h12,14H,2-11,13,15H2,1H3,(H,21,24)
• InChIKey: TWSWRTCHGRDOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(1-morpholin-4-ylcycloheptyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.804319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0237601
• LogD (pH = 7.4): 2.339305
• Log P: 2.4660084
• 摩尔折射率: 103.9756 cm^3
• 极化性: 40.49487 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6