4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide

• ChemBase ID: 858672
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCc2c3c(sc2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H21N5OS/c1-13-21-22-23-24(13)11-14-6-8-15(9-7-14)19(25)20-10-16-12-26-18-5-3-2-4-17(16)18/h6-9,12H,2-5,10-11H2,1H3,(H,20,25)
• InChIKey: OGISRSFPPYHPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• Synonyms: 4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.364174
• LogD (pH = 7.4): 3.3641746
• Log P: 3.3641746
• Molar Refractivity: 115.7017 cm^3
• Polarizability: 37.921513 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.45
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5