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

• ChemBase ID: 456362
• Molecular Formular: C16H24N6O3S
• Molecular Mass: 380.46516
• Monoisotopic Mass: 380.16305966
• SMILES: c1(n(nnn1)CCC(=O)NCC(c1sccc1)OC)CN1CCOCC1
• Canonical SMILES: COC(c1cccs1)CNC(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H24N6O3S/c1-24-13(14-3-2-10-26-14)11-17-16(23)4-5-22-15(18-19-20-22)12-21-6-8-25-9-7-21/h2-3,10,13H,4-9,11-12H2,1H3,(H,17,23)
• InChIKey: ITRIQIKUPPUIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139732
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.12099276
• LogD (pH = 7.4): -0.070039846
• Log P: -0.06934998
• Molar Refractivity: 110.1979 cm^3
• Polarizability: 37.399654 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.11
• LOG S: -1.33
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8