5-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)-2-methoxybenzoic acid

• ChemBase ID: 625833
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(CC(=O)N(C)C)CCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C18H27N3O4/c1-19(2)17(22)13-21-8-4-7-20(9-10-21)12-14-5-6-16(25-3)15(11-14)18(23)24/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: RAVYJXXORNLFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-({4-[(dimethylcarbamoyl)methyl]-1,4-diazepan-1-yl}methyl)-2-methoxybenzoic acid
• Synonyms: 5-({4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl}methyl)-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 37.13393 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.0729368
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3122036
• LogD (pH = 7.4): -2.330312
• Log P: -2.2954943
• Molar Refractivity: 96.9358 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.31