7-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]quinolin-8-ol

• ChemBase ID: 512234
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(c2ncccc2cc1)O
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc2c(c1O)nccc2)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)19-14-25(12-4-11-24(19)13-16-6-7-16)22(27)18-9-8-17-5-3-10-23-20(17)21(18)26/h3,5,8-10,15-16,19,26H,4,6-7,11-14H2,1-2H3
• InChIKey: VDAASFIKBHPDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]quinolin-8-ol
• IUPAC Traditional name: 7-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]quinolin-8-ol
• Synonyms: 7-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-8-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6538296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68174934
• LogD (pH = 7.4): 2.1870363
• Log P: 2.5046403
• Molar Refractivity: 107.1039 cm^3
• Polarizability: 42.568027 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.19
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4