5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 677618
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)20-13-25(10-4-9-24(20)12-16-5-6-16)21(26)17-7-8-18-19(11-17)23-15(3)22-18/h7-8,11,14,16,20H,4-6,9-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: MMRMVMARWLAQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.20408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9335604
• LogD (pH = 7.4): 0.666657
• Log P: 2.672288
• Molar Refractivity: 104.5529 cm^3
• Polarizability: 41.42522 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.79
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4