[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine

• ChemBase ID: 778935
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CC(NCc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C20H25N3O/c1-13-8-18-19(9-14(13)2)23-20(22-18)12-21-15(3)10-16-6-5-7-17(11-16)24-4/h5-9,11,15,21H,10,12H2,1-4H3,(H,22,23)
• InChIKey: AOQVSGGXACTGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine
• IUPAC Traditional name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-1-(3-methoxyphenyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3961073
• LogD (pH = 7.4): 3.068433
• Log P: 4.1899
• Molar Refractivity: 97.8755 cm^3
• Polarizability: 39.159435 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.21
• LOG S: -4.14
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 6