2-(4-methoxy-2-methylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 341676
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(N1CCCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-16-13-18(27-2)6-7-19(16)20(21(25)26)24-10-4-9-23(11-12-24)15-17-5-3-8-22-14-17/h3,5-8,13-14,20H,4,9-12,15H2,1-2H3,(H,25,26)
• InChIKey: CLFHMDFVTSRWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-2-methylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: (4-methoxy-2-methylphenyl)[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: (4-methoxy-2-methylphenyl)[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1944709
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43578818
• LogD (pH = 7.4): -0.36008978
• Log P: -0.35989925
• Molar Refractivity: 105.3062 cm^3
• Polarizability: 40.864105 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -4.42
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6