N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase ID: 481316
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: n1(ncc(c1)NC(=O)c1occc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H20N4O4/c25-19(21-11-18-16-5-2-1-4-14(16)7-9-28-18)13-24-12-15(10-22-24)23-20(26)17-6-3-8-27-17/h1-6,8,10,12,18H,7,9,11,13H2,(H,21,25)(H,23,26)
• InChIKey: XSADXLRPZGJLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)furan-2-carboxamide
• Synonyms: N-(1-{2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.018676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2250903
• LogD (pH = 7.4): 1.2250972
• Log P: 1.2251073
• Molar Refractivity: 114.3252 cm^3
• Polarizability: 38.401463 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.39
• LOG S: -4.08
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 6