3-({[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]carbamoyl}amino)-N,2-dimethylbenzamide

• ChemBase ID: 489264
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: C(=O)(Nc1c(c(C(=O)NC)ccc1)C)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1cccc(c1C)C(=O)NC
• InChI: InChI=1S/C18H23N3O3S/c1-12-15(17(23)19-2)6-3-7-16(12)21-18(24)20-10-13(11-22)9-14-5-4-8-25-14/h3-8,13,22H,9-11H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: KTKGTHSXYNDLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]carbamoyl}amino)-N,2-dimethylbenzamide
• IUPAC Traditional name: 3-({[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]carbamoyl}amino)-N,2-dimethylbenzamide
• Synonyms: 3-[({[3-hydroxy-2-(2-thienylmethyl)propyl]amino}carbonyl)amino]-N,2-dimethylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 4
• LogD (pH = 5.5): 2.0292594
• LogD (pH = 7.4): 2.0292594
• Log P: 2.0292597
• Molar Refractivity: 100.8247 cm^3
• Polarizability: 37.20698 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.419305
• H Acceptors: 3