N-butyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxoadamantane-1-carboxamide

• ChemBase编号: 408535
• 分子式: C21H29NO2S
• 平均质量: 359.52546
• 单一同位素质量: 359.19190017
• SMILES: C12(C(=O)N(Cc3c(ccs3)C)CCCC)CC3C(=O)C(C1)CC(C2)C3
• Canonical SMILES: CCCCN(C(=O)C12CC3CC(C2)C(=O)C(C1)C3)Cc1sccc1C
• InChI: InChI=1S/C21H29NO2S/c1-3-4-6-22(13-18-14(2)5-7-25-18)20(24)21-10-15-8-16(11-21)19(23)17(9-15)12-21/h5,7,15-17H,3-4,6,8-13H2,1-2H3
• InChIKey: VFBXZQPNGBIRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxoadamantane-1-carboxamide
• IUPAC传统名: N-butyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxoadamantane-1-carboxamide
• 别名: N-butyl-N-[(3-methyl-2-thienyl)methyl]-4-oxoadamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 19.522491
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.82756
• LogD (pH = 7.4): 4.827577
• Log P: 4.827577
• 摩尔折射率: 101.1144 cm^3
• 极化性: 39.29688 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.85
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 6