N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 554791
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O2/c1-13-10-14(2)21(20-13)9-5-8-19-18(22)16-11-15-6-3-4-7-17(15)23-12-16/h3-4,6-7,10,16H,5,8-9,11-12H2,1-2H3,(H,19,22)
• InChIKey: UXRAITAEJGSTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4722805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.71283
• LogD (pH = 7.4): 1.7158507
• Log P: 1.7158893
• Molar Refractivity: 100.8356 cm^3
• Polarizability: 34.29929 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.48
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5