1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 722927
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(Cc2ncccc2)CCN(C/C=C/c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O/c1-25-21-10-8-19(9-11-21)6-4-13-23-14-5-15-24(17-16-23)18-20-7-2-3-12-22-20/h2-4,6-12H,5,13-18H2,1H3/b6-4+
• InChIKey: KARQWZMKWKWDRU-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.018889304
• LogD (pH = 7.4): 1.7661687
• Log P: 2.862239
• Molar Refractivity: 104.2315 cm^3
• Polarizability: 40.313934 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -1.33
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6