N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase ID: 356321
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1[nH]c(c(c1CCC(=O)NC[C@@H]1Oc2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-12-13(2)20-21-16(12)9-10-18(22)19-11-15-8-7-14-5-3-4-6-17(14)23-15/h3-6,15H,7-11H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1
• InChIKey: AGDLOINOXPKTAO-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5514138
• LogD (pH = 7.4): 2.5516498
• Log P: 2.5516527
• Molar Refractivity: 90.273 cm^3
• Polarizability: 34.226555 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.63
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5