1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane

• ChemBase ID: 837667
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-18(26-20(21-14)25-2)19(24)23-9-5-8-22(10-11-23)17-12-15-6-3-4-7-16(15)13-17/h3-4,6-7,17H,5,8-13H2,1-2H3
• InChIKey: AGKQGNFNKWEUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41177678
• LogD (pH = 7.4): 2.1538734
• Log P: 2.7402885
• Molar Refractivity: 103.7132 cm^3
• Polarizability: 39.49441 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.99
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3