N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 323126
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)c1ccc(Cn2nnnc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-16-13-19-5-3-4-6-20(19)27(16)12-11-25(2)21(28)18-9-7-17(8-10-18)14-26-15-22-23-24-26/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: MBFDHIFTWVCARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6988974
• LogD (pH = 7.4): 2.6988976
• Log P: 2.6988976
• Molar Refractivity: 122.2409 cm^3
• Polarizability: 41.658688 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -4.07
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6