5-amino-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-1-(3-methoxypropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 632285
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C23H28N4O4/c1-3-21-26-18-12-15(24)11-17(22(18)27(21)9-6-10-29-2)23(28)25-13-16-14-30-19-7-4-5-8-20(19)31-16/h4-5,7-8,11-12,16H,3,6,9-10,13-14,24H2,1-2H3,(H,25,28)
• InChIKey: ZOZRXADBVFXFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-1-(3-methoxypropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-amino-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-3-(3-methoxypropyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-amino-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-ethyl-1-(3-methoxypropyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.874946
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.89253056
• LogD (pH = 7.4): 1.8576592
• Log P: 1.9397757
• Molar Refractivity: 118.2338 cm^3
• Polarizability: 45.942917 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.12
• LOG S: -4.91
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6