4-chloro-N-cyclopropyl-2-propanamido-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 715592
• Molecular Formular: C18H19ClN2O2S
• Molecular Mass: 362.87366
• Monoisotopic Mass: 362.08557654
• SMILES: C(=O)(c1c(NC(=O)CC)cc(cc1)Cl)N(C1CC1)Cc1cscc1
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C18H19ClN2O2S/c1-2-17(22)20-16-9-13(19)3-6-15(16)18(23)21(14-4-5-14)10-12-7-8-24-11-12/h3,6-9,11,14H,2,4-5,10H2,1H3,(H,20,22)
• InChIKey: HAKJHICYXCFGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-cyclopropyl-2-propanamido-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-chloro-N-cyclopropyl-2-propanamido-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 4-chloro-N-cyclopropyl-2-(propionylamino)-N-(3-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.464525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4340086
• LogD (pH = 7.4): 4.4340053
• Log P: 4.4340086
• Molar Refractivity: 98.1541 cm^3
• Polarizability: 36.670788 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.64
• LOG S: -4.95
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6