5-amino-2-ethyl-N-[2-(3-methoxyphenyl)ethyl]-1-(3-methoxypropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 566683
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(c2n(c(nc2cc(c1)N)CC)CCCOC)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COCCCn1c(CC)nc2c1c(cc(c2)N)C(=O)NCCc1cccc(c1)OC
• InChI: InChI=1S/C23H30N4O3/c1-4-21-26-20-15-17(24)14-19(22(20)27(21)11-6-12-29-2)23(28)25-10-9-16-7-5-8-18(13-16)30-3/h5,7-8,13-15H,4,6,9-12,24H2,1-3H3,(H,25,28)
• InChIKey: FYSQRDHYDDVCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.907508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.372397
• LogD (pH = 7.4): 2.3382003
• Log P: 2.4206183
• Molar Refractivity: 119.348 cm^3
• Polarizability: 45.99048 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.21
• LOG S: -4.76
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7