2-[3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]ethan-1-amine

• ChemBase ID: 737738
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: O1c2c(CC(C1)Cc1cc(ccc1)CCN)cccc2
• Canonical SMILES: NCCc1cccc(c1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21NO/c19-9-8-14-4-3-5-15(10-14)11-16-12-17-6-1-2-7-18(17)20-13-16/h1-7,10,16H,8-9,11-13,19H2
• InChIKey: DAJCOXKSZHFHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]ethanamine
• Synonyms: 2-[3-(3,4-dihydro-2H-chromen-3-ylmethyl)phenyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64781773
• LogD (pH = 7.4): 1.3512207
• Log P: 3.6578069
• Molar Refractivity: 82.8278 cm^3
• Polarizability: 32.262226 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.02
• LOG S: -3.58
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4