N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 336976
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)CCN1OCCCC1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)CCN1CCCCO1)C
• InChI: InChI=1S/C16H21ClN4O2/c1-20(16(22)6-8-21-7-2-3-9-23-21)11-15-18-13-5-4-12(17)10-14(13)19-15/h4-5,10H,2-3,6-9,11H2,1H3,(H,18,19)
• InChIKey: MXHORCIUACPTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.368145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1716309
• LogD (pH = 7.4): 1.2512165
• Log P: 1.2523799
• Molar Refractivity: 88.5358 cm^3
• Polarizability: 35.786182 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.79
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5