2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(oxan-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 501374
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC1CCOCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-22-17-3-2-14(18(25)20-11-13-5-8-26-9-6-13)10-16(17)21-19(22)23-7-4-15(24)12-23/h2-3,10,13,15,24H,4-9,11-12H2,1H3,(H,20,25)/t15-/m0/s1
• InChIKey: FQDXJQMMHYBXPT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(oxan-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(oxan-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.441025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.86857724
• LogD (pH = 7.4): 1.0271859
• Log P: 1.029677
• Molar Refractivity: 99.8946 cm^3
• Polarizability: 38.647022 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.24
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4