N-(carbamoylmethyl)-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanamide

• ChemBase ID: 535702
• Molecular Formular: C17H23N5O4S
• Molecular Mass: 393.46062
• Monoisotopic Mass: 393.14707524
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)NCC(=O)N)N1CCCC1
• Canonical SMILES: O=C(CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1)NCC(=O)N
• InChI: InChI=1S/C17H23N5O4S/c1-21-14-5-4-12(27(25,26)22-8-2-3-9-22)10-13(14)20-16(21)6-7-17(24)19-11-15(18)23/h4-5,10H,2-3,6-9,11H2,1H3,(H2,18,23)(H,19,24)
• InChIKey: BFKPJJQGUJCOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanamide
• IUPAC Traditional name: N-(carbamoylmethyl)-3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]propanamide
• Synonyms: N-(2-amino-2-oxoethyl)-3-[1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]propanamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.253686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.029768
• LogD (pH = 7.4): -1.0220429
• Log P: -1.021938
• Molar Refractivity: 99.3172 cm^3
• Polarizability: 39.995758 Å^3
• Polar Surface Area: 127.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -3.31
• Polar Surface Area: 127.39 Å^2
• Rotatable Bonds: 6