1-cyclopropanecarbonyl-4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-6-ol

• ChemBase ID: 422790
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC(CN(C(=O)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C19H26N4O2/c1-12-3-6-16-18(13(12)2)21-17(20-16)11-22-7-8-23(10-15(24)9-22)19(25)14-4-5-14/h3,6,14-15,24H,4-5,7-11H2,1-2H3,(H,20,21)
• InChIKey: XHMMTJCKUKCIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-cyclopropanecarbonyl-4-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-(cyclopropylcarbonyl)-4-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.072647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7608858
• LogD (pH = 7.4): 1.4972585
• Log P: 1.5243852
• Molar Refractivity: 96.6036 cm^3
• Polarizability: 38.47989 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.41
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3