N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 442848
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C20H26N4OS/c1-12-7-13(2)20-17(8-12)16(14(3)24-20)9-19(25)21-5-6-26-10-18-15(4)22-11-23-18/h7-8,11,24H,5-6,9-10H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: FFHNZGYUSOTENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.146645
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.7641764
• LogD (pH = 7.4): 2.4935608
• Log P: 2.5429518
• 摩尔折射率: 109.7686 cm^3
• 极化性: 42.48094 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 2.08
• LOG S: -3.68
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 7