1-[3-(azepane-1-carbonyl)phenyl]-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase ID: 740550
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-23(17-13-27-14-18(17)24)20(26)21-16-9-7-8-15(12-16)19(25)22-10-5-3-4-6-11-22/h7-9,12,17-18,24H,2-6,10-11,13-14H2,1H3,(H,21,26)/t17-,18-/m0/s1
• InChIKey: LMMJTEOANKLSCT-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)phenyl]-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)phenyl]-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• Synonyms: N'-[3-(azepan-1-ylcarbonyl)phenyl]-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4854294
• LogD (pH = 7.4): 1.4854285
• Log P: 1.4854296
• Molar Refractivity: 104.4617 cm^3
• Polarizability: 39.320087 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.57
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4