N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide

• ChemBase ID: 460094
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(N2CCN(CC(=O)Nc3cc(c(cc3)Cl)OC)CCC2)ncccn1
• Canonical SMILES: COc1cc(ccc1Cl)NC(=O)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H22ClN5O2/c1-26-16-12-14(4-5-15(16)19)22-17(25)13-23-8-3-9-24(11-10-23)18-20-6-2-7-21-18/h2,4-7,12H,3,8-11,13H2,1H3,(H,22,25)
• InChIKey: FQNFLOBMYIHBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide
• IUPAC Traditional name: N-(4-chloro-3-methoxyphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide
• Synonyms: N-(4-chloro-3-methoxyphenyl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160191
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9967865
• LogD (pH = 7.4): 2.042201
• Log P: 2.1023033
• Molar Refractivity: 103.6423 cm^3
• Polarizability: 38.589886 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -3.87
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5