N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase ID: 592868
• Molecular Formular: C24H29N3O3S
• Molecular Mass: 439.57036
• Monoisotopic Mass: 439.1929628
• SMILES: N(C(=O)c1sccc1)(Cc1cnccc1)Cc1cc(c(cc1)OC)OCCCN(C)C
• Canonical SMILES: COc1ccc(cc1OCCCN(C)C)CN(C(=O)c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C24H29N3O3S/c1-26(2)12-6-13-30-22-15-19(9-10-21(22)29-3)17-27(18-20-7-4-11-25-16-20)24(28)23-8-5-14-31-23/h4-5,7-11,14-16H,6,12-13,17-18H2,1-3H3
• InChIKey: KPJDCQLLBYJALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({3-[3-(dimethylamino)propoxy]-4-methoxyphenyl}methyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• Synonyms: N-{3-[3-(dimethylamino)propoxy]-4-methoxybenzyl}-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20319377
• LogD (pH = 7.4): 1.3246739
• Log P: 3.1786551
• Molar Refractivity: 124.6989 cm^3
• Polarizability: 47.724403 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.69
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 9