1-(2,3-dihydro-1H-inden-4-yl)-3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase ID: 535252
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: C(=O)(Nc1c2c(ccc1)CCC2)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cccc2c1CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C18H22N2O2S/c1-13-8-9-15(23-13)12-20(10-11-21)18(22)19-17-7-3-5-14-4-2-6-16(14)17/h3,5,7-9,21H,2,4,6,10-12H2,1H3,(H,19,22)
• InChIKey: IFTBRQWADWKHGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-4-yl)-3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-4-yl)-3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• Synonyms: N'-(2,3-dihydro-1H-inden-4-yl)-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9255617
• LogD (pH = 7.4): 3.9255612
• Log P: 3.9255617
• Molar Refractivity: 95.1234 cm^3
• Polarizability: 35.296417 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.5
• LOG S: -4.6
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5