N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 737654
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(n(ncc1)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2)C1CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-5-2-4-15-12-16(13-26-19(15)18)20(24)21-9-3-11-23-17(8-10-22-23)14-6-7-14/h2,4-5,8,10,14,16H,3,6-7,9,11-13H2,1H3,(H,21,24)
• InChIKey: YTTITCHJLVYCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2807665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8503295
• LogD (pH = 7.4): 1.8506136
• Log P: 1.8506172
• Molar Refractivity: 109.9007 cm^3
• Polarizability: 38.0193 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.74
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7