6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)-1-(propan-2-yl)-1,4-diazepan-2-one

• ChemBase ID: 394385
• Molecular Formular: C26H32N4O5
• Molecular Mass: 480.55608
• Monoisotopic Mass: 480.23727014
• SMILES: N1(C(=O)c2cc3[nH]c(nc3cc2)C)CC(=O)N(CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C(=O)c2ccc3c(c2)[nH]c(n3)C)cc(c1)OC
• InChI: InChI=1S/C26H32N4O5/c1-16(2)30-13-22(35-15-18-8-20(33-4)11-21(9-18)34-5)12-29(14-25(30)31)26(32)19-6-7-23-24(10-19)28-17(3)27-23/h6-11,16,22H,12-15H2,1-5H3,(H,27,28)
• InChIKey: XHIAUANEZDMFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,5-dimethoxyphenyl)methoxy]-4-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)-1-(propan-2-yl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.349179
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.248543
• LogD (pH = 7.4): 1.8062065
• Log P: 1.8227341
• Molar Refractivity: 131.4323 cm^3
• Polarizability: 51.61883 Å^3
• Polar Surface Area: 96.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.34
• LOG S: -4.34
• Polar Surface Area: 96.99 Å^2
• Rotatable Bonds: 4