2-[4-(1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline

• ChemBase ID: 704716
• Molecular Formular: C24H27N5OS
• Molecular Mass: 433.56908
• Monoisotopic Mass: 433.19363151
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H27N5OS/c1-3-30-18-9-10-20-19(15-18)17(2)25-24(27-20)29-12-6-11-28(13-14-29)16-23-26-21-7-4-5-8-22(21)31-23/h4-5,7-10,15H,3,6,11-14,16H2,1-2H3
• InChIKey: HREBGLUSCPNXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline
• Synonyms: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]-6-ethoxy-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.373178
• LogD (pH = 7.4): 4.0223265
• Log P: 4.387344
• Molar Refractivity: 124.9042 cm^3
• Polarizability: 50.072147 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.9
• LOG S: -5.98
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 3