N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 768733
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: N(C1CC1)(C(=O)CCc1c(ncs1)C)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)CCc1scnc1C
• InChI: InChI=1S/C19H21N3OS/c1-13-18(24-12-21-13)6-7-19(23)22(16-3-4-16)11-14-2-5-17-15(10-14)8-9-20-17/h2,5,8-10,12,16,20H,3-4,6-7,11H2,1H3
• InChIKey: QHORGPUVUURLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.40828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9070408
• LogD (pH = 7.4): 2.90737
• Log P: 2.9073744
• Molar Refractivity: 96.2305 cm^3
• Polarizability: 38.02206 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.23
• LOG S: -3.57
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6