1-[(1S,2S)-2-hydroxycyclohexyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase ID: 618109
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c12c(NC(=O)N[C@@H]3[C@@H](O)CCCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C14H18N4O2S/c1-8-6-7-10-13(18-21-17-10)12(8)16-14(20)15-9-4-2-3-5-11(9)19/h6-7,9,11,19H,2-5H2,1H3,(H2,15,16,20)/t9-,11-/m0/s1
• InChIKey: PXKAJXUZECBBCN-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S)-2-hydroxycyclohexyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• IUPAC Traditional name: 1-[(1S,2S)-2-hydroxycyclohexyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• Synonyms: N-[(1S*,2S*)-2-hydroxycyclohexyl]-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.51595
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4825034
• LogD (pH = 7.4): 2.4824724
• Log P: 2.4825041
• Molar Refractivity: 82.3937 cm^3
• Polarizability: 31.69187 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -2.99
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 2