1-methyl-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase ID: 371440
• Molecular Formular: C19H26N4O4S
• Molecular Mass: 406.49914
• Monoisotopic Mass: 406.16747633
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCNC(=O)C1(CC1)C)C
• Canonical SMILES: O=C(C1(C)CC1)NCCn1c(C)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O4S/c1-14-21-16-13-15(28(25,26)22-9-11-27-12-10-22)3-4-17(16)23(14)8-7-20-18(24)19(2)5-6-19/h3-4,13H,5-12H2,1-2H3,(H,20,24)
• InChIKey: LVBJLWYYNVDYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-1-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-methyl-N-{2-[2-methyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazol-1-yl]ethyl}cyclopropane-1-carboxamide
• Synonyms: 1-methyl-N-{2-[2-methyl-5-(morpholin-4-ylsulfonyl)-1H-benzimidazol-1-yl]ethyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.855772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.73815334
• LogD (pH = 7.4): 0.79797727
• Log P: 0.7988006
• Molar Refractivity: 104.6255 cm^3
• Polarizability: 42.40981 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -3.2
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5