N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide

• ChemBase编号: 128127
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: O=C(c1cocc1)NCC1N(C)c2c(C(=NC1)c1ccccc1)ccc(F)c2
• Canonical SMILES: Fc1ccc2c(c1)N(C)C(CNC(=O)c1cocc1)CN=C2c1ccccc1
• InChI: InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)
• InChIKey: QJSCDZOUCFWCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide
• IUPAC传统名: N-[(8-fluoro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]furan-3-carboxamide
• 别名: Lufuradom

登记号

• CAS号: 85118-42-9
• PubChem SID: 162222441
• PubChem CID: 3045400
• Chemspider ID: 2308141
• 维基百科标题: Lufuradom

理论计算性质

• Acid pKa: 14.020929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6024838
• LogD (pH = 7.4): 2.0611167
• Log P: 3.824207
• 摩尔折射率: 106.511 cm^3
• 极化性: 39.20514 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true