N'1-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase ID: 378610
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(CC1)(C(=O)NCC1Cc2c(OC1)c(OC)ccc2)C(=O)N
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H20N2O4/c1-21-12-4-2-3-11-7-10(9-22-13(11)12)8-18-15(20)16(5-6-16)14(17)19/h2-4,10H,5-9H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: PRIAQDIOOMAOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]cyclopropane-1,1-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5447367
• LogD (pH = 7.4): 0.5447367
• Log P: 0.5447367
• Molar Refractivity: 79.7374 cm^3
• Polarizability: 31.0976 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.43
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 5