1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methyloxane-2-carbonyl)-1,4-diazepane

• ChemBase ID: 589865
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c1-21(9-4-5-14-25-21)20(24)23-11-6-10-22(12-13-23)19-15-17-7-2-3-8-18(17)16-19/h2-3,7-8,19H,4-6,9-16H2,1H3
• InChIKey: LCDBCXOGABYLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methyloxane-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methyloxane-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.03307125
• LogD (pH = 7.4): 1.7320192
• Log P: 2.7578998
• Molar Refractivity: 100.5762 cm^3
• Polarizability: 39.03736 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.31
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2