1-(furan-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 328519
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)O)CN(Cc2sc(cc2)C)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1cocc1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H20N2O4S/c1-12-2-3-15(24-12)10-18-5-6-19(9-14(8-18)17(21)22)16(20)13-4-7-23-11-13/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,21,22)
• InChIKey: BQVDUYDTKATOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(3-furoyl)-4-[(5-methyl-2-thienyl)methyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.545448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5039718
• LogD (pH = 7.4): -0.5606291
• Log P: -0.50306624
• Molar Refractivity: 90.893 cm^3
• Polarizability: 34.324978 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.06
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 4