3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide

• ChemBase ID: 601146
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)c1cc(NCc2c(ccs2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1sccc1C)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C21H27N3O3S/c1-15-5-10-28-20(15)12-22-17-4-2-3-16(11-17)21(25)23-18-13-27-14-19(18)24-6-8-26-9-7-24/h2-5,10-11,18-19,22H,6-9,12-14H2,1H3,(H,23,25)/t18-,19-/m0/s1
• InChIKey: RNYLCWXXELKFGX-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• IUPAC Traditional name: 3-{[(3-methylthiophen-2-yl)methyl]amino}-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• Synonyms: 3-{[(3-methyl-2-thienyl)methyl]amino}-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.154998
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.016242
• LogD (pH = 7.4): 2.365411
• Log P: 2.372294
• Molar Refractivity: 112.2791 cm^3
• Polarizability: 42.347504 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.29
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6