1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 647220
• Molecular Formular: C18H30N2OS
• Molecular Mass: 322.5086
• Monoisotopic Mass: 322.20788459
• SMILES: s1c(ccc1CN1CCN(C(C)C)CCC1)C1OCCCC1
• Canonical SMILES: CC(N1CCCN(CC1)Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C18H30N2OS/c1-15(2)20-10-5-9-19(11-12-20)14-16-7-8-18(22-16)17-6-3-4-13-21-17/h7-8,15,17H,3-6,9-14H2,1-2H3
• InChIKey: GYRAJBAVLASRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-isopropyl-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,4-diazepane
• Synonyms: 1-isopropyl-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0034268938
• LogD (pH = 7.4): 1.5780771
• Log P: 3.4263356
• Molar Refractivity: 94.7369 cm^3
• Polarizability: 37.046932 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -2.89
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4