1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(oxan-2-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 855559
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CC1OCCCC1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1c(=O)n(c2c1ccc(c2)C(=O)O)CC1CCCCO1
• InChI: InChI=1S/C21H29N3O4/c1-2-22-10-5-6-16(22)13-23-18-9-8-15(20(25)26)12-19(18)24(21(23)27)14-17-7-3-4-11-28-17/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: YOIJEDREJXBJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(oxan-2-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(oxan-2-ylmethyl)-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3-(tetrahydro-2H-pyran-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.788778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13175966
• LogD (pH = 7.4): -0.1617553
• Log P: -0.12809148
• Molar Refractivity: 106.3174 cm^3
• Polarizability: 40.809692 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.17
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 6