2-(adamantan-1-yl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)acetamide

• ChemBase编号: 445908
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C12(CC(=O)NCCSCc3c(nc[nH]3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C19H29N3OS/c1-13-17(22-12-21-13)11-24-3-2-20-18(23)10-19-7-14-4-15(8-19)6-16(5-14)9-19/h12,14-16H,2-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: CRCSANJXLALGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)acetamide
• 别名: 2-(1-adamantyl)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.146782
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1404265
• LogD (pH = 7.4): 1.8698113
• Log P: 1.9192021
• 摩尔折射率: 99.0219 cm^3
• 极化性: 38.614506 Å^3
• 极化表面积: 57.78 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: 2.6
• LOG S: -3.95
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7