N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase ID: 679093
• Molecular Formular: C17H27N7OS
• Molecular Mass: 377.50758
• Monoisotopic Mass: 377.19977952
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H27N7OS/c1-12(2)22(3)9-15-19-20-21-24(15)11-17(25)23(4)10-16-18-13-7-5-6-8-14(13)26-16/h12H,5-11H2,1-4H3
• InChIKey: HYWIESXVIRHLAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• Synonyms: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.118694566
• LogD (pH = 7.4): 1.120733
• Log P: 1.1740927
• Molar Refractivity: 114.4164 cm^3
• Polarizability: 38.600513 Å^3
• Polar Surface Area: 80.04 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: 1.24
• LOG S: -1.57
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6