2-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 358191
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: n1c(oc2c1ccc(C(=O)NCC1N(CCC1)CC)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H29N3O4/c1-4-27-11-5-6-18(27)15-25-24(28)17-8-9-19-21(14-17)31-23(26-19)13-16-7-10-20(29-2)22(12-16)30-3/h7-10,12,14,18H,4-6,11,13,15H2,1-3H3,(H,25,28)
• InChIKey: IHQNJTPUOLQQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3,4-dimethoxybenzyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.027854841
• LogD (pH = 7.4): 1.7166973
• Log P: 2.8772607
• Molar Refractivity: 118.7661 cm^3
• Polarizability: 46.736843 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.76
• LOG S: -4.16
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5