N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 638484
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-14-5-6-15(2)21-20(14)18(16(3)25-21)11-19(27)24-12-22(7-8-22)13-26-10-9-23-17(26)4/h5-6,9-10,25H,7-8,11-13H2,1-4H3,(H,24,27)
• InChIKey: FZYSRZKHNXJAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.903749
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9384408
• LogD (pH = 7.4): 2.707436
• Log P: 2.9507942
• 摩尔折射率: 108.6068 cm^3
• 极化性: 42.378475 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.16
• LOG S: -3.7
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6