1-[4-(dimethylamino)azepan-1-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one

• ChemBase ID: 700704
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)Cn1c(nc2c1cccc2)C(C)C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)20-21-17-9-5-6-10-18(17)24(20)14-19(25)23-12-7-8-16(11-13-23)22(3)4/h5-6,9-10,15-16H,7-8,11-14H2,1-4H3
• InChIKey: VJJZKKMEECNWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)azepan-1-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)azepan-1-yl]-2-(2-isopropyl-1,3-benzodiazol-1-yl)ethanone
• Synonyms: 1-[(2-isopropyl-1H-benzimidazol-1-yl)acetyl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4042624
• LogD (pH = 7.4): 0.13565631
• Log P: 2.5123286
• Molar Refractivity: 101.3032 cm^3
• Polarizability: 40.534927 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.36
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4