2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 725412
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(N2CCN(C(c3cc4c(OCCO4)cc3)C(=O)O)CCC2)ncccn1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N4O4/c24-18(25)17(14-3-4-15-16(13-14)27-12-11-26-15)22-7-2-8-23(10-9-22)19-20-5-1-6-21-19/h1,3-6,13,17H,2,7-12H2,(H,24,25)
• InChIKey: GEMNZYSNHBKVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.54736316
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.0582167
• LogD (pH = 7.4): -1.0880663
• Log P: -1.0586267
• Molar Refractivity: 99.4123 cm^3
• Polarizability: 37.819267 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.52
• LOG S: -6.12
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 4