3-(1H-1,2,3-benzotriazol-1-yl)-N-(butan-2-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 530355
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: n1nc2c(n1CCC(=O)N(Cc1cscc1)C(CC)C)cccc2
• Canonical SMILES: CCC(N(C(=O)CCn1nnc2c1cccc2)Cc1cscc1)C
• InChI: InChI=1S/C18H22N4OS/c1-3-14(2)21(12-15-9-11-24-13-15)18(23)8-10-22-17-7-5-4-6-16(17)19-20-22/h4-7,9,11,13-14H,3,8,10,12H2,1-2H3
• InChIKey: PTUQHVMEKORYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(butan-2-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(sec-butyl)-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.58118
• LogD (pH = 7.4): 3.5811841
• Log P: 3.5811841
• Molar Refractivity: 107.0835 cm^3
• Polarizability: 37.94881 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.52
• LOG S: -4.71
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7