1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 614682
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(Cc2cnccc2)CCN(CC2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O/c1-2-7-22-21(6-1)15-19(8-14-26-22)17-24-10-4-11-25(13-12-24)18-20-5-3-9-23-16-20/h1-3,5-7,9,16,19H,4,8,10-15,17-18H2
• InChIKey: JRWASEYDDQKVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74028033
• LogD (pH = 7.4): 0.48360386
• Log P: 2.795521
• Molar Refractivity: 106.5311 cm^3
• Polarizability: 41.503254 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -1.97
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4