1-(cyclopropylmethyl)-4-(2-ethoxypyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 611638
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H31N3O2/c1-4-25-19-17(7-5-10-21-19)20(24)23-12-6-11-22(13-16-8-9-16)18(14-23)15(2)3/h5,7,10,15-16,18H,4,6,8-9,11-14H2,1-3H3
• InChIKey: XVFKOFONLWJEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-(2-ethoxypyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-4-(2-ethoxypyridine-3-carbonyl)-2-isopropyl-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-4-[(2-ethoxy-3-pyridinyl)carbonyl]-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47505122
• LogD (pH = 7.4): 0.9741804
• Log P: 2.838887
• Molar Refractivity: 100.5701 cm^3
• Polarizability: 38.79528 Å^3
• Polar Surface Area: 45.67 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: 3.32
• LOG S: -4.55
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6