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

• ChemBase ID: 578135
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCCO2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O4/c25-21(26)20(17-4-5-18-19(13-17)28-12-11-27-18)24-8-2-7-23(9-10-24)15-16-3-1-6-22-14-16/h1,3-6,13-14,20H,2,7-12,15H2,(H,25,26)
• InChIKey: WOLWEVDFUAVWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.91719794
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2645801
• LogD (pH = 7.4): -1.2095449
• Log P: -1.2044706
• Molar Refractivity: 104.7592 cm^3
• Polarizability: 40.898693 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -3.92
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 5