N-[3-(1H-indol-1-yl)propyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 676066
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: n1(ccc2c1cccc2)CCCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H21N3OS/c1-14-17(23-13-20-14)7-8-18(22)19-10-4-11-21-12-9-15-5-2-3-6-16(15)21/h2-3,5-6,9,12-13H,4,7-8,10-11H2,1H3,(H,19,22)
• InChIKey: LVVFUNBYALXAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.704481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5786839
• LogD (pH = 7.4): 2.579013
• Log P: 2.5790172
• Molar Refractivity: 93.3611 cm^3
• Polarizability: 36.914352 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -3.73
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7