N'1-[3-methoxy-4-(3-methylbutanamido)phenyl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 460879
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: C1(C(=O)Nc2cc(c(NC(=O)CC(C)C)cc2)OC)(CC1)C(=O)N
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H23N3O4/c1-10(2)8-14(21)20-12-5-4-11(9-13(12)24-3)19-16(23)17(6-7-17)15(18)22/h4-5,9-10H,6-8H2,1-3H3,(H2,18,22)(H,19,23)(H,20,21)
• InChIKey: JUEPSYRRLJXSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[3-methoxy-4-(3-methylbutanamido)phenyl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[3-methoxy-4-(3-methylbutanamido)phenyl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.48042
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4436793
• LogD (pH = 7.4): 1.443676
• Log P: 1.4436795
• Molar Refractivity: 91.4633 cm^3
• Polarizability: 34.18068 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.21
• LOG S: -3.12
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 7