2-(adamantan-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 443500
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H30N4O/c1-13(2)23-12-20-21-17(23)11-22(3)18(24)10-19-7-14-4-15(8-19)6-16(5-14)9-19/h12-16H,4-11H2,1-3H3
• InChIKey: KFFAJQPBXMMXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(1-adamantyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6684842
• LogD (pH = 7.4): 1.6685957
• Log P: 1.668597
• 摩尔折射率: 95.7278 cm^3
• 极化性: 36.510963 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5