N,3,5-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide

• ChemBase编号: 674405
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C12(C(=O)N(Cc3nc(c[nH]3)C)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C)C
• InChI: InChI=1S/C19H29N3O/c1-13-8-20-15(21-13)9-22(4)16(23)19-7-14-5-17(2,11-19)10-18(3,6-14)12-19/h8,14H,5-7,9-12H2,1-4H3,(H,20,21)
• InChIKey: ZHDIQZXHSRUIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide
• 别名: N,3,5-trimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8023182
• LogD (pH = 7.4): 2.411604
• Log P: 2.4308197
• 摩尔折射率: 90.44 cm^3
• 极化性: 35.55029 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.86
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3