3-[2-(N-methylmethanesulfonamido)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 706536
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c2c(ccc1)CCCC2)C)C
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H23N3O3S/c1-18(22(2,20)21)11-10-16-15(19)17-14-9-5-7-12-6-3-4-8-13(12)14/h5,7,9H,3-4,6,8,10-11H2,1-2H3,(H2,16,17,19)
• InChIKey: KVPRTSHXAIYWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC Traditional name: 3-[2-(N-methylmethanesulfonamido)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• Synonyms: N-methyl-N-(2-{[(5,6,7,8-tetrahydronaphthalen-1-ylamino)carbonyl]amino}ethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2939186
• LogD (pH = 7.4): 1.2939184
• Log P: 1.2939186
• Molar Refractivity: 87.8679 cm^3
• Polarizability: 33.69371 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -3.89
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4