6-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 844655
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: n1c(sc2c1cccc2)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H21N3O2S/c1-18(10-15(19)9-16-6-7-20-11-15)8-14-17-12-4-2-3-5-13(12)21-14/h2-5,16,19H,6-11H2,1H3
• InChIKey: MFOINIYGFCMOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol
• Synonyms: 6-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0418258
• LogD (pH = 7.4): -0.99450994
• Log P: 0.8385649
• Molar Refractivity: 82.6494 cm^3
• Polarizability: 33.988987 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -0.08
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 4