2-(adamantan-1-yl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]acetamide

• ChemBase编号: 863663
• 分子式: C20H29NO2S
• 平均质量: 347.51476
• 单一同位素质量: 347.19190017
• SMILES: C12(CC(=O)NCC(Cc3sccc3)CO)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H29NO2S/c22-13-17(7-18-2-1-3-24-18)12-21-19(23)11-20-8-14-4-15(9-20)6-16(5-14)10-20/h1-3,14-17,22H,4-13H2,(H,21,23)
• InChIKey: WDXXYMHPHPVNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]acetamide
• 别名: 2-(1-adamantyl)-N-[3-hydroxy-2-(2-thienylmethyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.288779
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0695786
• LogD (pH = 7.4): 3.0695794
• Log P: 3.0695794
• 摩尔折射率: 96.9704 cm^3
• 极化性: 38.08622 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 3.82
• LOG S: -5.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7