1-(3-methyl-3-phenylbutanamido)cycloheptane-1-carboxamide

• ChemBase ID: 701440
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C1(C(=O)N)(NC(=O)CC(c2ccccc2)(C)C)CCCCCC1
• Canonical SMILES: O=C(NC1(CCCCCC1)C(=O)N)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-18(2,15-10-6-5-7-11-15)14-16(22)21-19(17(20)23)12-8-3-4-9-13-19/h5-7,10-11H,3-4,8-9,12-14H2,1-2H3,(H2,20,23)(H,21,22)
• InChIKey: SWYVMNGWBBHUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-3-phenylbutanamido)cycloheptane-1-carboxamide
• IUPAC Traditional name: 1-(3-methyl-3-phenylbutanamido)cycloheptane-1-carboxamide
• Synonyms: 1-[(3-methyl-3-phenylbutanoyl)amino]cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.892381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2023892
• LogD (pH = 7.4): 3.2023883
• Log P: 3.2023895
• Molar Refractivity: 91.271 cm^3
• Polarizability: 35.954876 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.56
• LOG S: -3.69
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5