1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 770153
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C1(C(=O)N2CCN(Cc3ccncc3)CCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-5-2-4-18-14-19(16-28-21(18)20)22(26)25-11-3-10-24(12-13-25)15-17-6-8-23-9-7-17/h2,4-9,19H,3,10-16H2,1H3
• InChIKey: XESSDAPSCHVXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.38849035
• LogD (pH = 7.4): 1.2378807
• Log P: 1.575302
• Molar Refractivity: 107.9677 cm^3
• Polarizability: 41.90655 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -2.22
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4