N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 763249
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)Cn1nnnc1CN1CCCC1)Cc1ccco1
• InChI: InChI=1S/C16H20N6O2/c1-2-7-21(11-14-6-5-10-24-14)16(23)13-22-15(17-18-19-22)12-20-8-3-4-9-20/h1,5-6,10H,3-4,7-9,11-13H2
• InChIKey: KHUBWNKVTYXQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-(2-furylmethyl)-N-2-propyn-1-yl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.99180627
• LogD (pH = 7.4): -0.1318402
• Log P: -0.09573197
• Molar Refractivity: 101.2292 cm^3
• Polarizability: 33.07119 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.9
• LOG S: -0.6
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8