1-({[2-(2-ethoxyethoxy)phenyl]carbamoyl}amino)cycloheptane-1-carboxamide

• ChemBase ID: 746967
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: C(=O)(NC1(C(=O)N)CCCCCC1)Nc1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C19H29N3O4/c1-2-25-13-14-26-16-10-6-5-9-15(16)21-18(24)22-19(17(20)23)11-7-3-4-8-12-19/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H2,20,23)(H2,21,22,24)
• InChIKey: CHPGOYRJOCDCIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[2-(2-ethoxyethoxy)phenyl]carbamoyl}amino)cycloheptane-1-carboxamide
• IUPAC Traditional name: 1-({[2-(2-ethoxyethoxy)phenyl]carbamoyl}amino)cycloheptane-1-carboxamide
• Synonyms: 1-[({[2-(2-ethoxyethoxy)phenyl]amino}carbonyl)amino]cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.396275
• Molar Refractivity: 100.3115 cm^3
• Acid pKa: 11.920405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3962748
• LogD (pH = 7.4): 2.3962624
• Polarizability: 38.47443 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• Log P: 1.99
• LOG S: -3.55
• H Acceptors: 4
• H Donor: 3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 8