9-methoxy-10-(thiomorpholine-4-carbonyl)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 674102
• Molecular Formular: C23H29N3O4S2
• Molecular Mass: 475.62406
• Monoisotopic Mass: 475.15994842
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CCCc1sccc1)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C23H29N3O4S2/c1-30-19-16-21(28)26-10-9-24(20(27)6-2-4-17-5-3-13-32-17)8-7-18(26)22(19)23(29)25-11-14-31-15-12-25/h3,5,13,16H,2,4,6-12,14-15H2,1H3
• InChIKey: JREGRLURHRBNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-10-(thiomorpholine-4-carbonyl)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 9-methoxy-10-(thiomorpholine-4-carbonyl)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 9-methoxy-3-[4-(2-thienyl)butanoyl]-10-(4-thiomorpholinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -3.83
• Polar Surface Area: 71.85 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0065682
• LogD (pH = 7.4): 1.0065708
• Log P: 1.0065709
• Molar Refractivity: 129.7854 cm^3
• Polarizability: 48.733696 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6