N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 332239
• Molecular Formular: C17H20ClN3O3
• Molecular Mass: 349.812
• Monoisotopic Mass: 349.1193192
• SMILES: n1n(cc(c1)Cl)CCCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-23-15-4-3-12-7-13(11-24-16(12)8-15)17(22)19-5-2-6-21-10-14(18)9-20-21/h3-4,8-10,13H,2,5-7,11H2,1H3,(H,19,22)
• InChIKey: JKECJSPGUXCQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(4-chloropyrazol-1-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8313164
• LogD (pH = 7.4): 1.831331
• Log P: 1.8313313
• Molar Refractivity: 102.3624 cm^3
• Polarizability: 35.239326 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: 2.15
• LOG S: -3.59
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6