2-(1-benzothiophen-7-yl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 689017
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: c1(c2sccc2ccc1)C(N1CCN(Cc2ccncc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1cccc2c1scc2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H23N3O2S/c25-21(26)19(18-4-1-3-17-7-14-27-20(17)18)24-11-2-10-23(12-13-24)15-16-5-8-22-9-6-16/h1,3-9,14,19H,2,10-13,15H2,(H,25,26)
• InChIKey: SUHISBROCQABFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-7-yl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: 1-benzothiophen-7-yl[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: 1-benzothien-7-yl[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8397202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.047741532
• LogD (pH = 7.4): 0.1619627
• Log P: 0.16093948
• Molar Refractivity: 107.1419 cm^3
• Polarizability: 42.750362 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.84
• LOG S: -6.03
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5