8-methoxy-N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 538829
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c12c(OCO2)cc(cc1OC)CNC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H21NO5/c1-21-15-5-3-4-13-8-14(10-23-18(13)15)20-9-12-6-16(22-2)19-17(7-12)24-11-25-19/h3-7,14,20H,8-11H2,1-2H3
• InChIKey: XLEBDICIUVMPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 8-methoxy-N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 8-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-chromanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41104275
• LogD (pH = 7.4): 1.1197628
• Log P: 2.5831907
• Molar Refractivity: 91.5313 cm^3
• Polarizability: 36.19567 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.12
• LOG S: -2.31
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 3