1-(2-methylphenyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane

• ChemBase ID: 474072
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H27N3OS/c1-16-6-2-3-8-18(16)23-12-5-13-24(15-14-23)21(25)20-10-9-19(26-20)17-7-4-11-22-17/h2-3,6,8-10,17,22H,4-5,7,11-15H2,1H3
• InChIKey: HXDVGBBKTJCLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3623395
• LogD (pH = 7.4): 1.6293515
• Log P: 3.6520934
• Molar Refractivity: 108.5182 cm^3
• Polarizability: 40.96814 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.43
• LOG S: -3.97
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3