6-(cyclopropylmethoxy)-4-(1-phenylcyclopropanecarbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 322099
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: C1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2cnccc2)(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c29-23-17-28(24(30)25(10-11-25)21-6-2-1-3-7-21)16-22(31-18-19-8-9-19)15-27(23)14-20-5-4-12-26-13-20/h1-7,12-13,19,22H,8-11,14-18H2
• InChIKey: KKEAUSMTYZKPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylmethoxy)-4-(1-phenylcyclopropanecarbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(cyclopropylmethoxy)-4-(1-phenylcyclopropanecarbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 6-(cyclopropylmethoxy)-4-[(1-phenylcyclopropyl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.39959
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0614433
• LogD (pH = 7.4): 2.1327062
• Log P: 2.1337156
• Molar Refractivity: 117.0971 cm^3
• Polarizability: 45.724087 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.1
• LOG S: -3.46
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7