1-(furan-2-ylmethyl)-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea

• ChemBase ID: 443071
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)NCc1occc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)NCc1ccco1
• InChI: InChI=1S/C18H21N3O2/c1-11-7-14(17-16(8-11)12(2)13(3)21-17)9-19-18(22)20-10-15-5-4-6-23-15/h4-8,21H,9-10H2,1-3H3,(H2,19,20,22)
• InChIKey: UGBZKDPMDGYSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
• Synonyms: N-(2-furylmethyl)-N'-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.715434
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.9178772
• LogD (pH = 7.4): 2.9178772
• Log P: 2.9178772
• Molar Refractivity: 90.8707 cm^3
• Polarizability: 35.141724 Å^3
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.5
• LOG S: -4.96
• Polar Surface Area: 70.06 Å^2
• Rotatable Bonds: 4