N-[3-({[2-(propan-2-ylsulfanyl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase ID: 565225
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: C(=O)(Nc1cc(NC(=O)NCCSC(C)C)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCSC(C)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(2)24-11-10-19-18(23)21-16-9-5-8-15(12-16)20-17(22)14-6-3-4-7-14/h5,8-9,12-14H,3-4,6-7,10-11H2,1-2H3,(H,20,22)(H2,19,21,23)
• InChIKey: TWXYUJQHJQCEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(propan-2-ylsulfanyl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[3-({[2-(isopropylsulfanyl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-{3-[({[2-(isopropylthio)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160421
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.3659267
• LogD (pH = 7.4): 3.365926
• Log P: 3.3659267
• Molar Refractivity: 102.3503 cm^3
• Polarizability: 38.288937 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.76
• LOG S: -4.96
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7