2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]phenol

• ChemBase ID: 684091
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(O)cccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccccc1O)C
• InChI: InChI=1S/C19H28N2O2/c1-14(2)17-13-21(11-5-10-20(17)12-15-8-9-15)19(23)16-6-3-4-7-18(16)22/h3-4,6-7,14-15,17,22H,5,8-13H2,1-2H3
• InChIKey: BEDPPWGNUXNCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]phenol
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]phenol
• Synonyms: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.028656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36390886
• LogD (pH = 7.4): 1.8300457
• Log P: 2.4105558
• Molar Refractivity: 93.1826 cm^3
• Polarizability: 35.933147 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -3.49