2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenol

• ChemBase ID: 565468
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H23N3O2/c1-14-4-5-16(12-18(14)23)19(24)22-9-3-8-21(10-11-22)17-6-7-20-13-15(17)2/h4-7,12-13,23H,3,8-11H2,1-2H3
• InChIKey: XHCFPCLZSUDDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-5-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]phenol
• Synonyms: 2-methyl-5-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4762535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5904903
• LogD (pH = 7.4): 1.643952
• Log P: 2.0394018
• Molar Refractivity: 96.2502 cm^3
• Polarizability: 35.603596 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.67
• LOG S: -2.42
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2