N-[(5-methylfuran-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 414124
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1oc(cc1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H23N3O4/c1-12-2-8-16(27-12)11-21-19(25)13-3-9-18-17(10-13)22-20(26)23(18)14-4-6-15(24)7-5-14/h2-3,8-10,14-15,24H,4-7,11H2,1H3,(H,21,25)(H,22,26)/t14-,15-
• InChIKey: BVDVWOUBEIHHJD-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-N-[(5-methyl-2-furyl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.726056
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.661558
• LogD (pH = 7.4): 1.6615562
• Log P: 1.6615582
• Molar Refractivity: 101.9227 cm^3
• Polarizability: 37.64326 Å^3
• Polar Surface Area: 94.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.91
• LOG S: -4.11
• Polar Surface Area: 100.26 Å^2
• Rotatable Bonds: 4