N-[2-(morpholin-4-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 775436
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: C(=O)(c1cc(NCc2sccc2)ccc1)NCCN1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)NCc1cccs1)NCCN1CCOCC1
• InChI: InChI=1S/C18H23N3O2S/c22-18(19-6-7-21-8-10-23-11-9-21)15-3-1-4-16(13-15)20-14-17-5-2-12-24-17/h1-5,12-13,20H,6-11,14H2,(H,19,22)
• InChIKey: KGARLAGLHYPSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-(2-morpholin-4-ylethyl)-3-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.267356
• LogD (pH = 7.4): 1.9370095
• Log P: 1.9578389
• Molar Refractivity: 98.823 cm^3
• Polarizability: 36.93034 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -3.59
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7