N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase ID: 429533
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H23N3O3/c1-24-16-4-3-15-9-14(12-25-17(15)10-16)11-20-18(23)19(5-6-19)13-22-8-2-7-21-22/h2-4,7-8,10,14H,5-6,9,11-13H2,1H3,(H,20,23)
• InChIKey: IHHVOCXAOPNKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1-(pyrazol-1-ylmethyl)cyclopropane-1-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.162295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7987651
• LogD (pH = 7.4): 1.7988968
• Log P: 1.7988985
• Molar Refractivity: 104.6728 cm^3
• Polarizability: 36.258705 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.84
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6