N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 705067
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12c(C(NC(=O)CCc3nccnc3)CC(O1)(C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(CC2NC(=O)CCc1cnccn1)(C)C
• InChI: InChI=1S/C19H23N3O3/c1-19(2)11-16(15-6-5-14(24-3)10-17(15)25-19)22-18(23)7-4-13-12-20-8-9-21-13/h5-6,8-10,12,16H,4,7,11H2,1-3H3,(H,22,23)
• InChIKey: QCPNWFMPVXFWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-3-(pyrazin-2-yl)propanamide
• Synonyms: N-(7-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-3-pyrazin-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96534693
• LogD (pH = 7.4): 0.9653514
• Log P: 0.96535146
• Molar Refractivity: 93.1105 cm^3
• Polarizability: 36.53615 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.53
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5