N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 690705
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1(nccc1)Cc1cc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H21N3O2/c25-21(18-7-3-5-16(13-18)15-24-12-4-11-23-24)22-14-19-10-9-17-6-1-2-8-20(17)26-19/h1-8,11-13,19H,9-10,14-15H2,(H,22,25)/t19-/m1/s1
• InChIKey: SOWTYTBPMOCJHF-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3880458
• LogD (pH = 7.4): 3.3881676
• Log P: 3.3881693
• Molar Refractivity: 111.6821 cm^3
• Polarizability: 38.1509 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: 2.84
• LOG S: -4.16
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5