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

• ChemBase ID: 490268
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc(C)ccc1O)C
• InChI: InChI=1S/C20H30N2O2/c1-14(2)18-13-22(10-4-9-21(18)12-16-6-7-16)20(24)17-11-15(3)5-8-19(17)23/h5,8,11,14,16,18,23H,4,6-7,9-10,12-13H2,1-3H3
• InChIKey: WANHQSXWUUGMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.364544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8127148
• LogD (pH = 7.4): 2.2309988
• Log P: 3.0622344
• Molar Refractivity: 98.2238 cm^3
• Polarizability: 37.697735 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -3.98
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4