N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 343235
• Molecular Formular: C17H26N6O3S
• Molecular Mass: 394.49174
• Monoisotopic Mass: 394.17870972
• SMILES: c1(n(nnn1)CCCC(=O)NCC(c1sccc1)OC)CN1CCOCC1
• Canonical SMILES: COC(c1cccs1)CNC(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H26N6O3S/c1-25-14(15-4-3-11-27-15)12-18-17(24)5-2-6-23-16(19-20-21-23)13-22-7-9-26-10-8-22/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,18,24)
• InChIKey: LOEVHBDAMDSSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[2-methoxy-2-(2-thienyl)ethyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122759
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.17105274
• LogD (pH = 7.4): 0.21866909
• Log P: 0.21931122
• Molar Refractivity: 114.9529 cm^3
• Polarizability: 39.22731 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.31
• LOG S: -1.72
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 9