N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 727470
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-15-24-18-7-3-4-8-19(18)25(15)11-10-21(26)23-13-16-12-17-6-5-9-20(27-2)22(17)28-14-16/h3-9,16H,10-14H2,1-2H3,(H,23,26)
• InChIKey: HSAVEHBIXMPWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(2-methyl-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(2-methyl-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.528841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6873167
• LogD (pH = 7.4): 2.345114
• Log P: 2.3687627
• Molar Refractivity: 106.744 cm^3
• Polarizability: 42.565567 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: 3.2
• LOG S: -4.7
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6