N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide

• ChemBase ID: 610796
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CCN(S(=O)(=O)C)C)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N4O3S/c1-17(15(20)9-10-18(2)23(4,21)22)11-14-16-12-7-5-6-8-13(12)19(14)3/h5-8H,9-11H2,1-4H3
• InChIKey: JGOXELVHWARBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• IUPAC Traditional name: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• Synonyms: N~1~,N~3~-dimethyl-N~1~-[(1-methyl-1H-benzimidazol-2-yl)methyl]-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5182374
• LogD (pH = 7.4): -0.42623866
• Log P: -0.424918
• Molar Refractivity: 88.0067 cm^3
• Polarizability: 35.821598 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -2.59
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5