{5-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 701464
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C17H24N4O2/c1-20(2)13-5-3-4-8-21(10-13)17(23)12-6-7-14-15(9-12)19-16(11-22)18-14/h6-7,9,13,22H,3-5,8,10-11H2,1-2H3,(H,18,19)/t13-/m0/s1
• InChIKey: AHEWSGIWPPQEDK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {5-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• Synonyms: (5-{[(3S)-3-(dimethylamino)azepan-1-yl]carbonyl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.701797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4198215
• LogD (pH = 7.4): -0.8147877
• Log P: 0.68107826
• Molar Refractivity: 89.8145 cm^3
• Polarizability: 35.465763 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.53
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3