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

• ChemBase ID: 578999
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)indole-2-carboxamide
• Synonyms: 5-methoxy-1-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5436128
• LogD (pH = 7.4): 1.2729974
• Log P: 1.3223882
• Molar Refractivity: 101.7225 cm^3
• Polarizability: 39.405922 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -3.04
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 7