5-methoxy-1-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-indole-2-carboxamide

• ChemBase编号: 578999
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H22N4O2S/c1-12-15(21-11-20-12)10-25-7-6-19-18(23)17-9-13-8-14(24-3)4-5-16(13)22(17)2/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: GJRWUCLZECRQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.148977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5436128
• LogD (pH = 7.4): 1.2729974
• Log P: 1.3223882
• 摩尔折射率: 101.7225 cm^3
• 极化性: 39.405922 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.04
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7