1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase ID: 724751
• Molecular Formular: C20H25N7O2S
• Molecular Mass: 427.5232
• Monoisotopic Mass: 427.17904408
• SMILES: c1(nc2c(s1)cccc2)C1N(C(=O)CCn2c(nnn2)CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H25N7O2S/c28-19(7-9-27-18(22-23-24-27)14-25-10-12-29-13-11-25)26-8-3-5-16(26)20-21-15-4-1-2-6-17(15)30-20/h1-2,4,6,16H,3,5,7-14H2
• InChIKey: ASPLMZUYWZEHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC Traditional name: 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• Synonyms: 2-(1-{3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanoyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0081133
• LogD (pH = 7.4): 1.0591089
• Log P: 1.0597993
• Molar Refractivity: 125.175 cm^3
• Polarizability: 44.376633 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.62
• LOG S: -1.52
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6