N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 554403
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(=O)(N(Cc1ncccc1)C(CO)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(N(C(=O)C1Cc2c(C1)cccc2)Cc1ccccn1)CO
• InChI: InChI=1S/C20H24N2O2/c1-2-19(14-23)22(13-18-9-5-6-10-21-18)20(24)17-11-15-7-3-4-8-16(15)12-17/h3-10,17,19,23H,2,11-14H2,1H3
• InChIKey: BQNGTNNBOWJOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)indane-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -2.0

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.094258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.663681
• LogD (pH = 7.4): 2.681126
• Log P: 2.6813533
• Molar Refractivity: 93.9633 cm^3
• Polarizability: 36.693253 Å^3
• Polar Surface Area: 53.43 Å^2