8-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 553167
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N5O3S/c1-20-15(17-18-19-20)24-7-6-16-14(21)11-8-10-4-3-5-12(22-2)13(10)23-9-11/h3-5,11H,6-9H2,1-2H3,(H,16,21)
• InChIKey: RLTPUGKKBNCOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851766
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1717143
• LogD (pH = 7.4): 1.1717143
• Log P: 1.1717143
• Molar Refractivity: 103.7008 cm^3
• Polarizability: 34.624374 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.22
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6